N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride

C14H22ClN9O — CID 45265177

IUPACN-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1cc(/C(C)=N/N=C(N)N)cc(/C(C)=N/N=C(N)N)c1.Cl
InChIInChI=1S/C14H21N9O.ClH/c1-7(20-22-13(15)16)10-4-11(8(2)21-23-14(17)18)6-12(5-10)19-9(3)24;/h4-6H,1-3H3,(H,19,24)(H4,15,16,22)(H4,17,18,23);1H/b20-7+,21-8+;
InChIKeyZZQFAIGYJJEKEG-QVTJNOTLSA-N
MW367.85 g/mol
LogP0.06
Rot. Bonds5

About N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride

N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride (PubChem CID 45265177) has the molecular formula C14H22ClN9O and a molecular weight of 367.85 g/mol. Its IUPAC name is N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride
PubChem CID45265177
Molecular FormulaC14H22ClN9O
Molecular Weight367.85 g/mol
Exact Mass367.16
IUPAC NameN-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1cc(/C(C)=N/N=C(N)N)cc(/C(C)=N/N=C(N)N)c1.Cl
InChIInChI=1S/C14H21N9O.ClH/c1-7(20-22-13(15)16)10-4-11(8(2)21-23-14(17)18)6-12(5-10)19-9(3)24;/h4-6H,1-3H3,(H,19,24)(H4,15,16,22)(H4,17,18,23);1H/b20-7+,21-8+;
InChIKeyZZQFAIGYJJEKEG-QVTJNOTLSA-N
XLogP0.06
TPSA182.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride
CID 45261938
3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide
CID 10212250
N'-[3-acetyl-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanediamide;N-[3-acetyl-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-N'-(3,5-diacetylphenyl)decanediamide;N,N'-bis(3,5-diacetylphenyl)decanediamide
CID 172953339
1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride
CID 54610529
2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine
CID 176917440
10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide
CID 86300974
N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide;N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]formamide
CID 143363498
4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 11165294
3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide
CID 176917426
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
CID 90261043
[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride
CID 54600853
2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine
CID 50992447

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride?
The IUPAC name of N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride (CID 45265177) is N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride is CC(=O)Nc1cc(/C(C)=N/N=C(N)N)cc(/C(C)=N/N=C(N)N)c1.Cl.
What is the InChIKey of N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride?
The InChIKey is ZZQFAIGYJJEKEG-QVTJNOTLSA-N. The full InChI is InChI=1S/C14H21N9O.ClH/c1-7(20-22-13(15)16)10-4-11(8(2)21-23-14(17)18)6-12(5-10)19-9(3)24;/h4-6H,1-3H3,(H,19,24)(H4,15,16,22)(H4,17,18,23);1H/b20-7+,21-8+;.
What are the key properties of N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride?
N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride has a molecular weight of 367.85 g/mol, XLogP of 0.06, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 45265177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).