bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride

C28H28Cl2N4O7 — CID 176531496

IUPACbis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
SMILESCN(CCc1ccccc1)C(=O)CCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl.Cl.O=C=O.O=C=O
InChIInChI=1S/C26H27ClN4O3.2CO2.ClH/c1-31(16-15-18-5-3-2-4-6-18)24(32)14-10-19-9-13-22(17-23(19)27)34-25(33)20-7-11-21(12-8-20)30-26(28)29;2*2-1-3;/h2-9,11-13,17H,10,14-16H2,1H3,(H4,28,29,30);;;1H
InChIKeyNTWFCYCXBGBFMS-UHFFFAOYSA-N
MW603.46 g/mol
LogP3.35
Rot. Bonds9

About bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride

bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride (PubChem CID 176531496) has the molecular formula C28H28Cl2N4O7 and a molecular weight of 603.46 g/mol. Its IUPAC name is bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride.

Molecular Properties

Compound Namebis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
PubChem CID176531496
Molecular FormulaC28H28Cl2N4O7
Molecular Weight603.46 g/mol
Exact Mass602.13
IUPAC Namebis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
SMILESCN(CCc1ccccc1)C(=O)CCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl.Cl.O=C=O.O=C=O
InChIInChI=1S/C26H27ClN4O3.2CO2.ClH/c1-31(16-15-18-5-3-2-4-6-18)24(32)14-10-19-9-13-22(17-23(19)27)34-25(33)20-7-11-21(12-8-20)30-26(28)29;2*2-1-3;/h2-9,11-13,17H,10,14-16H2,1H3,(H4,28,29,30);;;1H
InChIKeyNTWFCYCXBGBFMS-UHFFFAOYSA-N
XLogP3.35
TPSA179.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride
CID 176532030
2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid
CID 89451929
[3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 159968217
[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575327
2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid
CID 90291203
4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid
CID 71516565
[4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)
CID 176522175
[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 10113805
carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 176542675
[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 170131573
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride?
The IUPAC name of bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride (CID 176531496) is bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride.
What is the SMILES notation for bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride?
The canonical SMILES for bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride is CN(CCc1ccccc1)C(=O)CCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl.Cl.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride?
The InChIKey is NTWFCYCXBGBFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3.2CO2.ClH/c1-31(16-15-18-5-3-2-4-6-18)24(32)14-10-19-9-13-22(17-23(19)27)34-25(33)20-7-11-21(12-8-20)30-26(28)29;2*2-1-3;/h2-9,11-13,17H,10,14-16H2,1H3,(H4,28,29,30);;;1H.
What are the key properties of bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride?
bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride has a molecular weight of 603.46 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride is sourced from PubChem (CID 176531496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).