N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide

C29H36ClN3O2 — CID 42770169

IUPACN-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(C(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C29H36ClN3O2/c1-5-6-16-32(20-25-13-10-17-31(25)19-24-12-9-11-23(4)18-24)28(34)21-33(22(2)3)29(35)26-14-7-8-15-27(26)30/h7-15,17-18,22H,5-6,16,19-21H2,1-4H3
InChIKeyRELXSRFJZAOIHI-UHFFFAOYSA-N
MW494.08 g/mol
LogP6.18
Rot. Bonds11

About N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide

N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide (PubChem CID 42770169) has the molecular formula C29H36ClN3O2 and a molecular weight of 494.08 g/mol. Its IUPAC name is N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide
PubChem CID42770169
Molecular FormulaC29H36ClN3O2
Molecular Weight494.08 g/mol
Exact Mass493.25
IUPAC NameN-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(C(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C29H36ClN3O2/c1-5-6-16-32(20-25-13-10-17-31(25)19-24-12-9-11-23(4)18-24)28(34)21-33(22(2)3)29(35)26-14-7-8-15-27(26)30/h7-15,17-18,22H,5-6,16,19-21H2,1-4H3
InChIKeyRELXSRFJZAOIHI-UHFFFAOYSA-N
XLogP6.18
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 3610990
N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3944399
2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 4040673
N-butan-2-yl-N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 3999443
N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-(2-methylpropylamino)acetamide
CID 42768566
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
CID 4649920
N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-propan-2-ylbenzamide
CID 5004292
3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3672650
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 42776847
N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3927256
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide
CID 3885238
N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 42762987

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide (CID 42770169) is N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide is CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(C(=O)c1ccccc1Cl)C(C)C.
What is the InChIKey of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide?
The InChIKey is RELXSRFJZAOIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O2/c1-5-6-16-32(20-25-13-10-17-31(25)19-24-12-9-11-23(4)18-24)28(34)21-33(22(2)3)29(35)26-14-7-8-15-27(26)30/h7-15,17-18,22H,5-6,16,19-21H2,1-4H3.
What are the key properties of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide?
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide has a molecular weight of 494.08 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide is sourced from PubChem (CID 42770169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).