N,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide

C30H40N6O4 — CID 11226606

IUPACN,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide
SMILESNc1ccc(CN2CCCC(NC(=O)CCCCC(=O)NC3CCCN(Cc4ccc(N)cc4)C3=O)C2=O)cc1
InChIInChI=1S/C30H40N6O4/c31-23-13-9-21(10-14-23)19-35-17-3-5-25(29(35)39)33-27(37)7-1-2-8-28(38)34-26-6-4-18-36(30(26)40)20-22-11-15-24(32)16-12-22/h9-16,25-26H,1-8,17-20,31-32H2,(H,33,37)(H,34,38)
InChIKeyDUJKDJABYFIHBN-UHFFFAOYSA-N
MW548.69 g/mol
LogP2.33
Rot. Bonds11

About N,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide

N,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide (PubChem CID 11226606) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is N,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide
PubChem CID11226606
Molecular FormulaC30H40N6O4
Molecular Weight548.69 g/mol
Exact Mass548.31
IUPAC NameN,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide
SMILESNc1ccc(CN2CCCC(NC(=O)CCCCC(=O)NC3CCCN(Cc4ccc(N)cc4)C3=O)C2=O)cc1
InChIInChI=1S/C30H40N6O4/c31-23-13-9-21(10-14-23)19-35-17-3-5-25(29(35)39)33-27(37)7-1-2-8-28(38)34-26-6-4-18-36(30(26)40)20-22-11-15-24(32)16-12-22/h9-16,25-26H,1-8,17-20,31-32H2,(H,33,37)(H,34,38)
InChIKeyDUJKDJABYFIHBN-UHFFFAOYSA-N
XLogP2.33
TPSA150.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide
CID 11786804
N,N'-bis[1-[(4-cyanophenyl)methyl]-2-oxopiperidin-3-yl]nonanediamide
CID 11192796
2-(4-aminophenyl)-N-(1-benzyl-2-oxopyrrolidin-3-yl)acetamide;hydrochloride
CID 119757803
3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide
CID 56643326
2-(4-aminophenyl)-N-(2-oxo-1-phenylpiperidin-3-yl)acetamide;hydrochloride
CID 119787581
N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(methylamino)butanamide;hydrochloride
CID 119792938
N-(1-benzyl-2-oxopiperidin-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 136518534
2-amino-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]acetamide;hydrochloride
CID 119328833
N-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
CID 94824555
N-[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
CID 94824556
2-(4-aminophenyl)-N-[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]acetamide
CID 119806116
2-(3,4-difluorophenyl)-N-[(3R)-1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]acetamide
CID 124852787

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide?
The IUPAC name of N,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide (CID 11226606) is N,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide.
What is the SMILES notation for N,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide?
The canonical SMILES for N,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide is Nc1ccc(CN2CCCC(NC(=O)CCCCC(=O)NC3CCCN(Cc4ccc(N)cc4)C3=O)C2=O)cc1.
What is the InChIKey of N,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide?
The InChIKey is DUJKDJABYFIHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4/c31-23-13-9-21(10-14-23)19-35-17-3-5-25(29(35)39)33-27(37)7-1-2-8-28(38)34-26-6-4-18-36(30(26)40)20-22-11-15-24(32)16-12-22/h9-16,25-26H,1-8,17-20,31-32H2,(H,33,37)(H,34,38).
What are the key properties of N,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide?
N,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide has a molecular weight of 548.69 g/mol, XLogP of 2.33, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide is sourced from PubChem (CID 11226606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).