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

C38H55N3O3 — CID 42771285

IUPACN-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide
SMILESCCCCCCCCCCCC(=O)N(CCCC)CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1
InChIInChI=1S/C38H55N3O3/c1-4-6-8-9-10-11-12-13-17-25-37(42)40(26-7-5-2)32-38(43)41(29-33-20-15-14-16-21-33)31-35-23-19-27-39(35)30-34-22-18-24-36(28-34)44-3/h14-16,18-24,27-28H,4-13,17,25-26,29-32H2,1-3H3
InChIKeyHBCOTUCPWIZIRE-UHFFFAOYSA-N
MW601.88 g/mol
LogP8.62
Rot. Bonds22

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

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide (PubChem CID 42771285) has the molecular formula C38H55N3O3 and a molecular weight of 601.88 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide.

Molecular Properties

Compound NameN-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide
PubChem CID42771285
Molecular FormulaC38H55N3O3
Molecular Weight601.88 g/mol
Exact Mass601.42
IUPAC NameN-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide
SMILESCCCCCCCCCCCC(=O)N(CCCC)CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1
InChIInChI=1S/C38H55N3O3/c1-4-6-8-9-10-11-12-13-17-25-37(42)40(26-7-5-2)32-38(43)41(29-33-20-15-14-16-21-33)31-35-23-19-27-39(35)30-34-22-18-24-36(28-34)44-3/h14-16,18-24,27-28H,4-13,17,25-26,29-32H2,1-3H3
InChIKeyHBCOTUCPWIZIRE-UHFFFAOYSA-N
XLogP8.62
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.88
LogP ≤ 58.62
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-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide
CID 4221112
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]-4-butyl-N-pentylbenzamide
CID 42771293
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide
CID 42664397
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 5219910
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42664361
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide
CID 42771289
N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide
CID 42767683
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
CID 5030621
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide
CID 3560404
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-butyldodecanamide?
The IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide (CID 42771285) is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide.
What is the SMILES notation for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide?
The canonical SMILES for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide is CCCCCCCCCCCC(=O)N(CCCC)CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1.
What is the InChIKey of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide?
The InChIKey is HBCOTUCPWIZIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N3O3/c1-4-6-8-9-10-11-12-13-17-25-37(42)40(26-7-5-2)32-38(43)41(29-33-20-15-14-16-21-33)31-35-23-19-27-39(35)30-34-22-18-24-36(28-34)44-3/h14-16,18-24,27-28H,4-13,17,25-26,29-32H2,1-3H3.
What are the key properties of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide?
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide has a molecular weight of 601.88 g/mol, XLogP of 8.62, 22 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-butyldodecanamide is sourced from PubChem (CID 42771285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).