[(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid

C20H27N3O3 — CID 68732253

IUPAC[(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid
SMILESCC[C@H](C)N(C(=O)O)c1ccc(NCc2cccc(N(C)C)c2)c(O)c1
InChIInChI=1S/C20H27N3O3/c1-5-14(2)23(20(25)26)17-9-10-18(19(24)12-17)21-13-15-7-6-8-16(11-15)22(3)4/h6-12,14,21,24H,5,13H2,1-4H3,(H,25,26)/t14-/m0/s1
InChIKeyHTWGCMSFDHFETR-AWEZNQCLSA-N
MW357.45 g/mol
LogP4.35
Rot. Bonds7

About [(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid

[(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid (PubChem CID 68732253) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid
PubChem CID68732253
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid
SMILESCC[C@H](C)N(C(=O)O)c1ccc(NCc2cccc(N(C)C)c2)c(O)c1
InChIInChI=1S/C20H27N3O3/c1-5-14(2)23(20(25)26)17-9-10-18(19(24)12-17)21-13-15-7-6-8-16(11-15)22(3)4/h6-12,14,21,24H,5,13H2,1-4H3,(H,25,26)/t14-/m0/s1
InChIKeyHTWGCMSFDHFETR-AWEZNQCLSA-N
XLogP4.35
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-butan-2-yl]-[4-[[3-(2-chloropropan-2-yl)-5-hydroxyphenyl]methylamino]-3-hydroxyphenyl]carbamic acid
CID 68725196
[4-[(3-acetamido-5-propan-2-ylphenyl)methylamino]-3-hydroxyphenyl]-[(2S)-butan-2-yl]carbamic acid
CID 68727259
4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid
CID 68727684
methyl 3-[butan-2-yl-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate
CID 68728724
3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea
CID 52505037
N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide
CID 110470657
1-[[3-(dimethylamino)phenyl]methyl]-3-phenylurea
CID 110472246
3-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 110911020
N-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86935244
N-[(2R)-butan-2-yl]-3-(dimethylamino)benzamide
CID 25345776
N-butan-2-yl-3-(dimethylamino)benzamide
CID 17310829
N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 68731081

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid?
The IUPAC name of [(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid (CID 68732253) is [(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid.
What is the SMILES notation for [(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid?
The canonical SMILES for [(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid is CC[C@H](C)N(C(=O)O)c1ccc(NCc2cccc(N(C)C)c2)c(O)c1.
What is the InChIKey of [(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid?
The InChIKey is HTWGCMSFDHFETR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-5-14(2)23(20(25)26)17-9-10-18(19(24)12-17)21-13-15-7-6-8-16(11-15)22(3)4/h6-12,14,21,24H,5,13H2,1-4H3,(H,25,26)/t14-/m0/s1.
What are the key properties of [(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid?
[(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid has a molecular weight of 357.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid is sourced from PubChem (CID 68732253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).