benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate

C33H41N3O3 — CID 156758965

IUPACbenzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate
SMILESC[C@@H](c1ccccc1)[C@@H](CN(C)C(=O)OCc1ccccc1)C(=O)N1CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/C33H41N3O3/c1-26(28-16-10-6-11-17-28)30(24-35(4)32(38)39-25-27-14-8-5-9-15-27)31(37)36-22-20-33(21-23-36,34(2)3)29-18-12-7-13-19-29/h5-19,26,30H,20-25H2,1-4H3/t26-,30+/m0/s1
InChIKeyJNPWMKAMVMBAPG-FREGXXQWSA-N
MW527.71 g/mol
LogP5.75
Rot. Bonds9

About benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate

benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate (PubChem CID 156758965) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate
PubChem CID156758965
Molecular FormulaC33H41N3O3
Molecular Weight527.71 g/mol
Exact Mass527.31
IUPAC Namebenzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate
SMILESC[C@@H](c1ccccc1)[C@@H](CN(C)C(=O)OCc1ccccc1)C(=O)N1CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/C33H41N3O3/c1-26(28-16-10-6-11-17-28)30(24-35(4)32(38)39-25-27-14-8-5-9-15-27)31(37)36-22-20-33(21-23-36,34(2)3)29-18-12-7-13-19-29/h5-19,26,30H,20-25H2,1-4H3/t26-,30+/m0/s1
InChIKeyJNPWMKAMVMBAPG-FREGXXQWSA-N
XLogP5.75
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one
CID 156758850
(2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride
CID 156759016
2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride
CID 166680112
(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one
CID 156758872
1-[4-(dimethylamino)-4-(3-fluorophenyl)piperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one
CID 166680199
2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride
CID 166680108
2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(ethylamino)propan-1-one
CID 156758983
benzyl 8-[(2S)-2-aminopropanoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 97175447
tert-butyl 8-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 129073488
benzyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 118284724
[tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate
CID 171137975
1-[4-(dimethylamino)-4-(4-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 166689549

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate (CID 156758965) is benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate is C[C@@H](c1ccccc1)[C@@H](CN(C)C(=O)OCc1ccccc1)C(=O)N1CCC(c2ccccc2)(N(C)C)CC1.
What is the InChIKey of benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate?
The InChIKey is JNPWMKAMVMBAPG-FREGXXQWSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-26(28-16-10-6-11-17-28)30(24-35(4)32(38)39-25-27-14-8-5-9-15-27)31(37)36-22-20-33(21-23-36,34(2)3)29-18-12-7-13-19-29/h5-19,26,30H,20-25H2,1-4H3/t26-,30+/m0/s1.
What are the key properties of benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate?
benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate has a molecular weight of 527.71 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate is sourced from PubChem (CID 156758965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).