N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide

C28H38ClN3O2 — CID 1198569

IUPACN-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)C1CCC1
InChIInChI=1S/C28H38ClN3O2/c1-21(2)31(28(34)22-11-8-12-22)20-27(33)32(24-13-4-3-5-14-24)19-25-15-9-17-30(25)18-23-10-6-7-16-26(23)29/h6-7,9-10,15-17,21-22,24H,3-5,8,11-14,18-20H2,1-2H3
InChIKeyGFLULKHZWFVLGO-UHFFFAOYSA-N
MW484.08 g/mol
LogP5.89
Rot. Bonds9

About N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide (PubChem CID 1198569) has the molecular formula C28H38ClN3O2 and a molecular weight of 484.08 g/mol. Its IUPAC name is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
PubChem CID1198569
Molecular FormulaC28H38ClN3O2
Molecular Weight484.08 g/mol
Exact Mass483.27
IUPAC NameN-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)C1CCC1
InChIInChI=1S/C28H38ClN3O2/c1-21(2)31(28(34)22-11-8-12-22)20-27(33)32(24-13-4-3-5-14-24)19-25-15-9-17-30(25)18-23-10-6-7-16-26(23)29/h6-7,9-10,15-17,21-22,24H,3-5,8,11-14,18-20H2,1-2H3
InChIKeyGFLULKHZWFVLGO-UHFFFAOYSA-N
XLogP5.89
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.08
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 5210627
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
CID 4307810
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide
CID 4261935
N-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide
CID 7347853
N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide
CID 3970060
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 810247
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylcyclopentanecarboxamide
CID 3987883
N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide
CID 42664024
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 3951622
2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 3523130
2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 4217557
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-propan-2-ylcyclopentanecarboxamide
CID 42776764

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide?
The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide (CID 1198569) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide.
What is the SMILES notation for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide?
The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide is CC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)C1CCC1.
What is the InChIKey of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide?
The InChIKey is GFLULKHZWFVLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O2/c1-21(2)31(28(34)22-11-8-12-22)20-27(33)32(24-13-4-3-5-14-24)19-25-15-9-17-30(25)18-23-10-6-7-16-26(23)29/h6-7,9-10,15-17,21-22,24H,3-5,8,11-14,18-20H2,1-2H3.
What are the key properties of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide?
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide has a molecular weight of 484.08 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide is sourced from PubChem (CID 1198569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).