N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide

C28H37N15O4 — CID 176917366

IUPACN-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide
SMILESC/C(=N\N=C(N)N)c1cc(NC(=O)c2cc(C(=O)N3CCC(/C(C)=N/N=C(N)N)CC3)cc([N+](=O)[O-])c2)cc(/C(C)=N/N=C(N)N)c1
InChIInChI=1S/C28H37N15O4/c1-14(36-39-26(29)30)17-4-6-42(7-5-17)25(45)21-9-20(12-23(13-21)43(46)47)24(44)35-22-10-18(15(2)37-40-27(31)32)8-19(11-22)16(3)38-41-28(33)34/h8-13,17H,4-7H2,1-3H3,(H,35,44)(H4,29,30,39)(H4,31,32,40)(H4,33,34,41)/b36-14+,37-15+,38-16+
InChIKeyUTZIFLZQZWQLDN-OTWQIFKESA-N
MW647.71 g/mol
LogP0.34
Rot. Bonds10

About N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide

N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide (PubChem CID 176917366) has the molecular formula C28H37N15O4 and a molecular weight of 647.71 g/mol. Its IUPAC name is N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide
PubChem CID176917366
Molecular FormulaC28H37N15O4
Molecular Weight647.71 g/mol
Exact Mass647.32
IUPAC NameN-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide
SMILESC/C(=N\N=C(N)N)c1cc(NC(=O)c2cc(C(=O)N3CCC(/C(C)=N/N=C(N)N)CC3)cc([N+](=O)[O-])c2)cc(/C(C)=N/N=C(N)N)c1
InChIInChI=1S/C28H37N15O4/c1-14(36-39-26(29)30)17-4-6-42(7-5-17)25(45)21-9-20(12-23(13-21)43(46)47)24(44)35-22-10-18(15(2)37-40-27(31)32)8-19(11-22)16(3)38-41-28(33)34/h8-13,17H,4-7H2,1-3H3,(H,35,44)(H4,29,30,39)(H4,31,32,40)(H4,33,34,41)/b36-14+,37-15+,38-16+
InChIKeyUTZIFLZQZWQLDN-OTWQIFKESA-N
XLogP0.34
TPSA322.83 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.71
LogP ≤ 50.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 7304298
N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
CID 90897121
methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate
CID 1346445
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
CID 70615376
CID 70615376
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
CID 3958102
N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane
CID 159792863
1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 81456648
3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 120691825
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide?
The IUPAC name of N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide (CID 176917366) is N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide.
What is the SMILES notation for N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide?
The canonical SMILES for N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide is C/C(=N\N=C(N)N)c1cc(NC(=O)c2cc(C(=O)N3CCC(/C(C)=N/N=C(N)N)CC3)cc([N+](=O)[O-])c2)cc(/C(C)=N/N=C(N)N)c1.
What is the InChIKey of N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide?
The InChIKey is UTZIFLZQZWQLDN-OTWQIFKESA-N. The full InChI is InChI=1S/C28H37N15O4/c1-14(36-39-26(29)30)17-4-6-42(7-5-17)25(45)21-9-20(12-23(13-21)43(46)47)24(44)35-22-10-18(15(2)37-40-27(31)32)8-19(11-22)16(3)38-41-28(33)34/h8-13,17H,4-7H2,1-3H3,(H,35,44)(H4,29,30,39)(H4,31,32,40)(H4,33,34,41)/b36-14+,37-15+,38-16+.
What are the key properties of N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide?
N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide has a molecular weight of 647.71 g/mol, XLogP of 0.34, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]piperidine-1-carbonyl]-5-nitrobenzamide is sourced from PubChem (CID 176917366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).