(1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate

C30H35N3O4 — CID 66761153

IUPAC(1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
SMILESCc1cc(NC(=O)CCc2ccc(-c3ccccc3)c(NC(=O)OC3CCN(C)CC3)c2)ccc1CO
InChIInChI=1S/C30H35N3O4/c1-21-18-25(11-10-24(21)20-34)31-29(35)13-9-22-8-12-27(23-6-4-3-5-7-23)28(19-22)32-30(36)37-26-14-16-33(2)17-15-26/h3-8,10-12,18-19,26,34H,9,13-17,20H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyIBQNBAMSYOHSRE-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.37
Rot. Bonds8

About (1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate

(1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate (PubChem CID 66761153) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
PubChem CID66761153
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name(1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
SMILESCc1cc(NC(=O)CCc2ccc(-c3ccccc3)c(NC(=O)OC3CCN(C)CC3)c2)ccc1CO
InChIInChI=1S/C30H35N3O4/c1-21-18-25(11-10-24(21)20-34)31-29(35)13-9-22-8-12-27(23-6-4-3-5-7-23)28(19-22)32-30(36)37-26-14-16-33(2)17-15-26/h3-8,10-12,18-19,26,34H,9,13-17,20H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyIBQNBAMSYOHSRE-UHFFFAOYSA-N
XLogP5.37
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methylpiperidin-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66760921
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66597083
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597362
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66597802
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 66597079
benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate
CID 66597128
(1-methylpiperidin-4-yl) N-[5-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 142763150
(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 53318454
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 141283610
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 141283684
(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597622
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate
CID 141283640

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?
The IUPAC name of (1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate (CID 66761153) is (1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for (1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?
The canonical SMILES for (1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate is Cc1cc(NC(=O)CCc2ccc(-c3ccccc3)c(NC(=O)OC3CCN(C)CC3)c2)ccc1CO.
What is the InChIKey of (1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?
The InChIKey is IBQNBAMSYOHSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-21-18-25(11-10-24(21)20-34)31-29(35)13-9-22-8-12-27(23-6-4-3-5-7-23)28(19-22)32-30(36)37-26-14-16-33(2)17-15-26/h3-8,10-12,18-19,26,34H,9,13-17,20H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of (1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?
(1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate has a molecular weight of 501.63 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 66761153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).