[1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C39H59N5O4 — CID 72788735

IUPAC[1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCCCN(CCC)C(=O)C1CCCN(CCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)C1
InChIInChI=1S/C39H59N5O4/c1-4-23-44(24-5-2)38(46)33-17-14-26-43(31-33)25-13-7-10-20-37(45)41(3)29-30-42-27-21-34(22-28-42)48-39(47)40-36-19-12-11-18-35(36)32-15-8-6-9-16-32/h6,8-9,11-12,15-16,18-19,33-34H,4-5,7,10,13-14,17,20-31H2,1-3H3,(H,40,47)
InChIKeyREXBYYLTNIISKP-UHFFFAOYSA-N
MW661.93 g/mol
LogP6.75
Rot. Bonds17

About [1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 72788735) has the molecular formula C39H59N5O4 and a molecular weight of 661.93 g/mol. Its IUPAC name is [1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID72788735
Molecular FormulaC39H59N5O4
Molecular Weight661.93 g/mol
Exact Mass661.46
IUPAC Name[1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCCCN(CCC)C(=O)C1CCCN(CCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)C1
InChIInChI=1S/C39H59N5O4/c1-4-23-44(24-5-2)38(46)33-17-14-26-43(31-33)25-13-7-10-20-37(45)41(3)29-30-42-27-21-34(22-28-42)48-39(47)40-36-19-12-11-18-35(36)32-15-8-6-9-16-32/h6,8-9,11-12,15-16,18-19,33-34H,4-5,7,10,13-14,17,20-31H2,1-3H3,(H,40,47)
InChIKeyREXBYYLTNIISKP-UHFFFAOYSA-N
XLogP6.75
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.93
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[[7-[3-(dipropylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 67005352
[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride
CID 66671725
[1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66803770
[1-[7-[ethyl(methyl)amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624927
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid
CID 66671528
[1-[2-[[7-[(3R)-3-(ethylcarbamoyl)piperidin-1-yl]-2-oxoheptyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 69484339
4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid
CID 66671692
[1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66803828
tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate
CID 123828352
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
[1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66671480

Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 72788735) is [1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CCCN(CCC)C(=O)C1CCCN(CCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)C1.
What is the InChIKey of [1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is REXBYYLTNIISKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N5O4/c1-4-23-44(24-5-2)38(46)33-17-14-26-43(31-33)25-13-7-10-20-37(45)41(3)29-30-42-27-21-34(22-28-42)48-39(47)40-36-19-12-11-18-35(36)32-15-8-6-9-16-32/h6,8-9,11-12,15-16,18-19,33-34H,4-5,7,10,13-14,17,20-31H2,1-3H3,(H,40,47).
What are the key properties of [1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 661.93 g/mol, XLogP of 6.75, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 72788735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).