N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide

C29H36ClN3O3 — CID 5128947

IUPACN-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide
SMILESCOc1cccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2Cl)CC(C)C)C(C)C)c1
InChIInChI=1S/C29H36ClN3O3/c1-21(2)17-32(19-25-12-9-15-31(25)18-24-10-6-7-14-27(24)30)28(34)20-33(22(3)4)29(35)23-11-8-13-26(16-23)36-5/h6-16,21-22H,17-20H2,1-5H3
InChIKeyJGHZOQLAGSDJSN-UHFFFAOYSA-N
MW510.08 g/mol
LogP5.73
Rot. Bonds11

About N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide (PubChem CID 5128947) has the molecular formula C29H36ClN3O3 and a molecular weight of 510.08 g/mol. Its IUPAC name is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide
PubChem CID5128947
Molecular FormulaC29H36ClN3O3
Molecular Weight510.08 g/mol
Exact Mass509.24
IUPAC NameN-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide
SMILESCOc1cccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2Cl)CC(C)C)C(C)C)c1
InChIInChI=1S/C29H36ClN3O3/c1-21(2)17-32(19-25-12-9-15-31(25)18-24-10-6-7-14-27(24)30)28(34)20-33(22(3)4)29(35)23-11-8-13-26(16-23)36-5/h6-16,21-22H,17-20H2,1-5H3
InChIKeyJGHZOQLAGSDJSN-UHFFFAOYSA-N
XLogP5.73
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.08
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4004556
4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4649921
3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3913900
N-[(1-benzylpyrrol-2-yl)methyl]-3-methoxy-N-propan-2-ylbenzamide
CID 3550888
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide
CID 4575195
2-[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4040674
2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 3300886
2-[acetyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4691678
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide
CID 5031255
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide
CID 5030856
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[dimethylcarbamoyl(ethyl)amino]-N-(2-methylpropyl)acetamide
CID 3613982
2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4020577

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide (CID 5128947) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide is COc1cccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2Cl)CC(C)C)C(C)C)c1.
What is the InChIKey of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide?
The InChIKey is JGHZOQLAGSDJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O3/c1-21(2)17-32(19-25-12-9-15-31(25)18-24-10-6-7-14-27(24)30)28(34)20-33(22(3)4)29(35)23-11-8-13-26(16-23)36-5/h6-16,21-22H,17-20H2,1-5H3.
What are the key properties of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide?
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide has a molecular weight of 510.08 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 5128947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).