[3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate

C23H31N3O3 — CID 68670889

IUPAC[3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate
SMILESC=C(C)c1cc(CNCC(O)C(N)Cc2ccccc2)cc(OC(=O)N(C)C)c1
InChIInChI=1S/C23H31N3O3/c1-16(2)19-10-18(11-20(13-19)29-23(28)26(3)4)14-25-15-22(27)21(24)12-17-8-6-5-7-9-17/h5-11,13,21-22,25,27H,1,12,14-15,24H2,2-4H3
InChIKeyDSZJOZPDEKTYFG-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.80
Rot. Bonds9

About [3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate

[3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate (PubChem CID 68670889) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is [3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate
PubChem CID68670889
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name[3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate
SMILESC=C(C)c1cc(CNCC(O)C(N)Cc2ccccc2)cc(OC(=O)N(C)C)c1
InChIInChI=1S/C23H31N3O3/c1-16(2)19-10-18(11-20(13-19)29-23(28)26(3)4)14-25-15-22(27)21(24)12-17-8-6-5-7-9-17/h5-11,13,21-22,25,27H,1,12,14-15,24H2,2-4H3
InChIKeyDSZJOZPDEKTYFG-UHFFFAOYSA-N
XLogP2.80
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate with MolForge

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Related Compounds

(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608457
(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662276
(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608839
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
CID 68609022
(2S)-3-amino-1-[(2,4-dimethoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662303
[3-[[[(2R,3S)-3-[[3-(dimethylamino)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate
CID 25176320
(2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol
CID 142662312
tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate
CID 141232493
(2S)-3-amino-4-phenyl-1-(2-propoxyethylamino)butan-2-ol
CID 142662271
N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide
CID 70346863

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate (CID 68670889) is [3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate is C=C(C)c1cc(CNCC(O)C(N)Cc2ccccc2)cc(OC(=O)N(C)C)c1.
What is the InChIKey of [3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate?
The InChIKey is DSZJOZPDEKTYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16(2)19-10-18(11-20(13-19)29-23(28)26(3)4)14-25-15-22(27)21(24)12-17-8-6-5-7-9-17/h5-11,13,21-22,25,27H,1,12,14-15,24H2,2-4H3.
What are the key properties of [3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate?
[3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate has a molecular weight of 397.52 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-amino-2-hydroxy-4-phenylbutyl)amino]methyl]-5-prop-1-en-2-ylphenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 68670889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).