N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide

C32H41N3O3 — CID 42664397

IUPACN-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide
SMILESCCCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)C1CCC1
InChIInChI=1S/C32H41N3O3/c1-3-4-8-19-34(32(37)28-15-10-16-28)25-31(36)35(22-26-12-6-5-7-13-26)24-29-17-11-20-33(29)23-27-14-9-18-30(21-27)38-2/h5-7,9,11-14,17-18,20-21,28H,3-4,8,10,15-16,19,22-25H2,1-2H3
InChIKeyOQOHNAKOCZQEAE-UHFFFAOYSA-N
MW515.70 g/mol
LogP5.89
Rot. Bonds14

About N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide (PubChem CID 42664397) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide
PubChem CID42664397
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC NameN-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide
SMILESCCCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)C1CCC1
InChIInChI=1S/C32H41N3O3/c1-3-4-8-19-34(32(37)28-15-10-16-28)25-31(36)35(22-26-12-6-5-7-13-26)24-29-17-11-20-33(29)23-27-14-9-18-30(21-27)38-2/h5-7,9,11-14,17-18,20-21,28H,3-4,8,10,15-16,19,22-25H2,1-2H3
InChIKeyOQOHNAKOCZQEAE-UHFFFAOYSA-N
XLogP5.89
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide
CID 3688758
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide
CID 42771285
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide
CID 42771293
N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3638682
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide
CID 42771289
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42664361
3-cyclopentyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylpropanamide
CID 3270259
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide
CID 5161057
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 5219910
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
CID 5030621
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810263
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)furan-2-carboxamide
CID 42664420

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide?
The IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide (CID 42664397) is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide.
What is the SMILES notation for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide?
The canonical SMILES for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide is CCCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)C1CCC1.
What is the InChIKey of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide?
The InChIKey is OQOHNAKOCZQEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-3-4-8-19-34(32(37)28-15-10-16-28)25-31(36)35(22-26-12-6-5-7-13-26)24-29-17-11-20-33(29)23-27-14-9-18-30(21-27)38-2/h5-7,9,11-14,17-18,20-21,28H,3-4,8,10,15-16,19,22-25H2,1-2H3.
What are the key properties of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide?
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide has a molecular weight of 515.70 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide is sourced from PubChem (CID 42664397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).