N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate

C29H32N3O2- — CID 57364394

IUPACN-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate
SMILESCC(C)(C)N(C(=O)[O-])C(C#N)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33N3O2/c1-29(2,3)32(28(33)34)27(20-30)26(19-23-13-7-4-8-14-23)31(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h4-18,26-27H,19,21-22H2,1-3H3,(H,33,34)/p-1
InChIKeyFDLLCRGDWHEPHY-UHFFFAOYSA-M
MW454.59 g/mol
LogP4.64
Rot. Bonds9

About N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate

N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate (PubChem CID 57364394) has the molecular formula C29H32N3O2- and a molecular weight of 454.59 g/mol. Its IUPAC name is N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate
PubChem CID57364394
Molecular FormulaC29H32N3O2-
Molecular Weight454.59 g/mol
Exact Mass454.25
IUPAC NameN-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate
SMILESCC(C)(C)N(C(=O)[O-])C(C#N)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33N3O2/c1-29(2,3)32(28(33)34)27(20-30)26(19-23-13-7-4-8-14-23)31(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h4-18,26-27H,19,21-22H2,1-3H3,(H,33,34)/p-1
InChIKeyFDLLCRGDWHEPHY-UHFFFAOYSA-M
XLogP4.64
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66716676
actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid
CID 161029235
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate
CID 77068237
[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 57367540
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68898508
N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57368212
2-(dibenzylamino)-3-phenylpropanenitrile
CID 135017556
(2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid
CID 22880944
tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67430309

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate?
The IUPAC name of N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate (CID 57364394) is N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate?
The canonical SMILES for N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate is CC(C)(C)N(C(=O)[O-])C(C#N)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate?
The InChIKey is FDLLCRGDWHEPHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33N3O2/c1-29(2,3)32(28(33)34)27(20-30)26(19-23-13-7-4-8-14-23)31(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h4-18,26-27H,19,21-22H2,1-3H3,(H,33,34)/p-1.
What are the key properties of N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate?
N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate has a molecular weight of 454.59 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate is sourced from PubChem (CID 57364394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).