N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide

C25H26ClN3O2 — CID 3255182

IUPACN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H26ClN3O2/c1-3-14-28(25(31)21-11-7-12-22(26)16-21)19-24(30)29(17-20-9-5-4-6-10-20)18-23-13-8-15-27(23)2/h3-13,15-16H,1,14,17-19H2,2H3
InChIKeyNYYQMLSTTCCHGZ-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.54
Rot. Bonds9

About N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide (PubChem CID 3255182) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide
PubChem CID3255182
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H26ClN3O2/c1-3-14-28(25(31)21-11-7-12-22(26)16-21)19-24(30)29(17-20-9-5-4-6-10-20)18-23-13-8-15-27(23)2/h3-13,15-16H,1,14,17-19H2,2H3
InChIKeyNYYQMLSTTCCHGZ-UHFFFAOYSA-N
XLogP4.54
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide
CID 810067
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
CID 42767385
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylbenzamide
CID 4222095
3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-propylbenzamide
CID 42759986
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide
CID 3582941
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide
CID 42777086
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide
CID 46123726
ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate
CID 5161014
N-benzyl-3-chloro-N-propylbenzamide
CID 71026265
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
CID 4042213
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide
CID 4259717
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide
CID 3885748

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide (CID 3255182) is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide?
The InChIKey is NYYQMLSTTCCHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-3-14-28(25(31)21-11-7-12-22(26)16-21)19-24(30)29(17-20-9-5-4-6-10-20)18-23-13-8-15-27(23)2/h3-13,15-16H,1,14,17-19H2,2H3.
What are the key properties of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide?
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide has a molecular weight of 435.96 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide is sourced from PubChem (CID 3255182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).