N-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

C28H30Cl2N6O — CID 137079215

IUPACN-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
SMILES[H]/N=C(\N=C)c1c(-c2ccc(Cl)cc2)c(Cl)n(-c2ccc(N(C)C(=O)C=CCN(C)C3CC3)cc2)c1NC
InChIInChI=1S/C28H30Cl2N6O/c1-32-27(31)25-24(18-7-9-19(29)10-8-18)26(30)36(28(25)33-2)22-15-13-21(14-16-22)35(4)23(37)6-5-17-34(3)20-11-12-20/h5-10,13-16,20,31,33H,1,11-12,17H2,2-4H3/b6-5?,31-27-
InChIKeyAKXWJEAKEXVSIH-JTROSBOHSA-N
MW537.50 g/mol
LogP6.13
Rot. Bonds9

About N-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

N-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 137079215) has the molecular formula C28H30Cl2N6O and a molecular weight of 537.50 g/mol. Its IUPAC name is N-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.

Molecular Properties

Compound NameN-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
PubChem CID137079215
Molecular FormulaC28H30Cl2N6O
Molecular Weight537.50 g/mol
Exact Mass536.19
IUPAC NameN-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
SMILES[H]/N=C(\N=C)c1c(-c2ccc(Cl)cc2)c(Cl)n(-c2ccc(N(C)C(=O)C=CCN(C)C3CC3)cc2)c1NC
InChIInChI=1S/C28H30Cl2N6O/c1-32-27(31)25-24(18-7-9-19(29)10-8-18)26(30)36(28(25)33-2)22-15-13-21(14-16-22)35(4)23(37)6-5-17-34(3)20-11-12-20/h5-10,13-16,20,31,33H,1,11-12,17H2,2-4H3/b6-5?,31-27-
InChIKeyAKXWJEAKEXVSIH-JTROSBOHSA-N
XLogP6.13
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 56.13
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The IUPAC name of N-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (CID 137079215) is N-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.
What is the SMILES notation for N-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The canonical SMILES for N-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is [H]/N=C(\N=C)c1c(-c2ccc(Cl)cc2)c(Cl)n(-c2ccc(N(C)C(=O)C=CCN(C)C3CC3)cc2)c1NC.
What is the InChIKey of N-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The InChIKey is AKXWJEAKEXVSIH-JTROSBOHSA-N. The full InChI is InChI=1S/C28H30Cl2N6O/c1-32-27(31)25-24(18-7-9-19(29)10-8-18)26(30)36(28(25)33-2)22-15-13-21(14-16-22)35(4)23(37)6-5-17-34(3)20-11-12-20/h5-10,13-16,20,31,33H,1,11-12,17H2,2-4H3/b6-5?,31-27-.
What are the key properties of N-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
N-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 537.50 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-3-(4-chlorophenyl)-5-(methylamino)-4-(N-methylidenecarbamimidoyl)pyrrol-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 137079215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).