(3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide

C25H37ClN2O2 — CID 7499177

IUPAC(3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide
SMILESCOCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C[C@H](C)CC(C)(C)C
InChIInChI=1S/C25H37ClN2O2/c1-20(17-25(2,3)4)15-24(29)28(13-8-14-30-5)19-23-11-7-12-27(23)18-21-9-6-10-22(26)16-21/h6-7,9-12,16,20H,8,13-15,17-19H2,1-5H3/t20-/m0/s1
InChIKeyHOUCZLVDUODQMO-FQEVSTJZSA-N
MW433.04 g/mol
LogP6.02
Rot. Bonds11

About (3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide

(3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide (PubChem CID 7499177) has the molecular formula C25H37ClN2O2 and a molecular weight of 433.04 g/mol. Its IUPAC name is (3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound Name(3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide
PubChem CID7499177
Molecular FormulaC25H37ClN2O2
Molecular Weight433.04 g/mol
Exact Mass432.25
IUPAC Name(3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide
SMILESCOCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C[C@H](C)CC(C)(C)C
InChIInChI=1S/C25H37ClN2O2/c1-20(17-25(2,3)4)15-24(29)28(13-8-14-30-5)19-23-11-7-12-27(23)18-21-9-6-10-22(26)16-21/h6-7,9-12,16,20H,8,13-15,17-19H2,1-5H3/t20-/m0/s1
InChIKeyHOUCZLVDUODQMO-FQEVSTJZSA-N
XLogP6.02
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.04
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
CID 7414262
(3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 7347806
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide
CID 4042735
2,4-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4684929
(3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide
CID 7226409
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(3-methylbutyl)hexanamide
CID 42771359
(2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 7283456
N-(2-methoxyethyl)-3-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butanamide
CID 3518515
(3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide
CID 7499485
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
CID 5027042
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide
CID 42664342
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)pentanamide
CID 5095743

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide?
The IUPAC name of (3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide (CID 7499177) is (3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for (3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide?
The canonical SMILES for (3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide is COCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C[C@H](C)CC(C)(C)C.
What is the InChIKey of (3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide?
The InChIKey is HOUCZLVDUODQMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H37ClN2O2/c1-20(17-25(2,3)4)15-24(29)28(13-8-14-30-5)19-23-11-7-12-27(23)18-21-9-6-10-22(26)16-21/h6-7,9-12,16,20H,8,13-15,17-19H2,1-5H3/t20-/m0/s1.
What are the key properties of (3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide?
(3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide has a molecular weight of 433.04 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 7499177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).