2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide

C29H31ClN4O4 — CID 42701344

IUPAC2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
SMILESCCn1c2ccccc2c2cc(CN(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])cc3Cl)ccc21
InChIInChI=1S/C29H31ClN4O4/c1-2-33-27-7-4-3-6-23(27)25-18-21(8-11-28(25)33)20-32(13-5-12-31-14-16-38-17-15-31)29(35)24-10-9-22(34(36)37)19-26(24)30/h3-4,6-11,18-19H,2,5,12-17,20H2,1H3
InChIKeyORZSKSJFOGGISS-UHFFFAOYSA-N
MW535.04 g/mol
LogP5.74
Rot. Bonds9

About 2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide

2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide (PubChem CID 42701344) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is 2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
PubChem CID42701344
Molecular FormulaC29H31ClN4O4
Molecular Weight535.04 g/mol
Exact Mass534.20
IUPAC Name2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
SMILESCCn1c2ccccc2c2cc(CN(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])cc3Cl)ccc21
InChIInChI=1S/C29H31ClN4O4/c1-2-33-27-7-4-3-6-23(27)25-18-21(8-11-28(25)33)20-32(13-5-12-31-14-16-38-17-15-31)29(35)24-10-9-22(34(36)37)19-26(24)30/h3-4,6-11,18-19H,2,5,12-17,20H2,1H3
InChIKeyORZSKSJFOGGISS-UHFFFAOYSA-N
XLogP5.74
TPSA80.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(9-ethylcarbazol-3-yl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 42701340
2,4-dichloro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42704417
2-chloro-N-(3-morpholin-4-ylpropyl)-N-(naphthalen-1-ylmethyl)benzamide
CID 3818075
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea
CID 42701726
N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide
CID 30343232
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42708135
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 4135000
1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42701145
N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide
CID 60584220
2-chloro-N-(2-morpholin-4-ylethyl)-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 42698238

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide (CID 42701344) is 2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide is CCn1c2ccccc2c2cc(CN(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])cc3Cl)ccc21.
What is the InChIKey of 2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?
The InChIKey is ORZSKSJFOGGISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-2-33-27-7-4-3-6-23(27)25-18-21(8-11-28(25)33)20-32(13-5-12-31-14-16-38-17-15-31)29(35)24-10-9-22(34(36)37)19-26(24)30/h3-4,6-11,18-19H,2,5,12-17,20H2,1H3.
What are the key properties of 2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?
2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide has a molecular weight of 535.04 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 42701344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).