2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide

C30H42N4O4 — CID 18464338

IUPAC2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide
SMILESCCCN1CCCC(NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCC(C)C(N)=O)C1
InChIInChI=1S/C30H42N4O4/c1-3-17-34-18-7-10-25(20-34)32-30(37)27(33-28(35)16-11-22(2)29(31)36)19-23-12-14-26(15-13-23)38-21-24-8-5-4-6-9-24/h4-6,8-9,12-15,22,25,27H,3,7,10-11,16-21H2,1-2H3,(H2,31,36)(H,32,37)(H,33,35)
InChIKeyDENPOFFLQNNJDE-UHFFFAOYSA-N
MW522.69 g/mol
LogP3.19
Rot. Bonds14

About 2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide

2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide (PubChem CID 18464338) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide.

Molecular Properties

Compound Name2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide
PubChem CID18464338
Molecular FormulaC30H42N4O4
Molecular Weight522.69 g/mol
Exact Mass522.32
IUPAC Name2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide
SMILESCCCN1CCCC(NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCC(C)C(N)=O)C1
InChIInChI=1S/C30H42N4O4/c1-3-17-34-18-7-10-25(20-34)32-30(37)27(33-28(35)16-11-22(2)29(31)36)19-23-12-14-26(15-13-23)38-21-24-8-5-4-6-9-24/h4-6,8-9,12-15,22,25,27H,3,7,10-11,16-21H2,1-2H3,(H2,31,36)(H,32,37)(H,33,35)
InChIKeyDENPOFFLQNNJDE-UHFFFAOYSA-N
XLogP3.19
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanediamide
CID 18464299
2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide
CID 18464286
N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide
CID 18464342
5-hydroxy-2-[3-oxo-3-[[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]amino]propyl]benzamide
CID 18464238
4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 18637480
(2S)-2-amino-N-(1-ethylpiperidin-3-yl)-3-phenylpropanamide;dihydrochloride
CID 119862385
N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
CID 54176837
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 70058887
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-3-(4-phenylmethoxyphenyl)propanamide
CID 54424840
N-[(2S)-1-oxo-1-(4-oxobutylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 11069609
N-[1-oxo-3-phenyl-1-[(1-propylpiperidin-4-yl)amino]propan-2-yl]benzamide
CID 78810004
N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 14608133

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide?
The IUPAC name of 2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide (CID 18464338) is 2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide.
What is the SMILES notation for 2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide?
The canonical SMILES for 2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide is CCCN1CCCC(NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCC(C)C(N)=O)C1.
What is the InChIKey of 2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide?
The InChIKey is DENPOFFLQNNJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-3-17-34-18-7-10-25(20-34)32-30(37)27(33-28(35)16-11-22(2)29(31)36)19-23-12-14-26(15-13-23)38-21-24-8-5-4-6-9-24/h4-6,8-9,12-15,22,25,27H,3,7,10-11,16-21H2,1-2H3,(H2,31,36)(H,32,37)(H,33,35).
What are the key properties of 2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide?
2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide has a molecular weight of 522.69 g/mol, XLogP of 3.19, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide is sourced from PubChem (CID 18464338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).