tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate

C18H30N2O3 — CID 126797379

IUPACtert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate
SMILESCC(O)CNC(CCCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H30N2O3/c1-14(21)13-20-16(15-9-6-5-7-10-15)11-8-12-19-17(22)23-18(2,3)4/h5-7,9-10,14,16,20-21H,8,11-13H2,1-4H3,(H,19,22)
InChIKeyMDGDDIQJCUBSAV-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.00
Rot. Bonds8

About tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate

tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate (PubChem CID 126797379) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate
PubChem CID126797379
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate
SMILESCC(O)CNC(CCCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H30N2O3/c1-14(21)13-20-16(15-9-6-5-7-10-15)11-8-12-19-17(22)23-18(2,3)4/h5-7,9-10,14,16,20-21H,8,11-13H2,1-4H3,(H,19,22)
InChIKeyMDGDDIQJCUBSAV-UHFFFAOYSA-N
XLogP3.00
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]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

Di-Tert-Butyl {iminobis[(2s,3s)-3-Hydroxy-1-Phenylbutane-4,2-Diyl]}biscarbamate
CID 447617
Carbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester
CID 7016461
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 2733675
tert-Butyl Benzylcarbamate
CID 4615331
Aminodiol deriv. 15a
CID 455712
propan-2-yl N-[(2S,3R)-3-hydroxy-4-{[(2R,3S)-2-hydroxy-4-phenyl-3-{[(propan-2-yloxy)carbonyl]amino}butyl]amino}-1-phenylbutan-2-yl]carbamate
CID 455715
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
tert-butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 7019371
Tert-butyl N-benzyl-N-(2-hydroxyethyl)carbamate
CID 10753247
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl](methyl)amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455720
tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate
CID 10648052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate (CID 126797379) is tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate is CC(O)CNC(CCCNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate?
The InChIKey is MDGDDIQJCUBSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-14(21)13-20-16(15-9-6-5-7-10-15)11-8-12-19-17(22)23-18(2,3)4/h5-7,9-10,14,16,20-21H,8,11-13H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate?
tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate is sourced from PubChem (CID 126797379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).