[(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid

C15H23N3O2 — CID 141139652

IUPAC[(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1ccc(N2CCCN(C)CC2)cc1
InChIInChI=1S/C15H23N3O2/c1-12(16-15(19)20)13-4-6-14(7-5-13)18-9-3-8-17(2)10-11-18/h4-7,12,16H,3,8-11H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyGLZVJZOLVXQMLF-LBPRGKRZSA-N
MW277.37 g/mol
LogP2.16
Rot. Bonds3

About [(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid

[(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid (PubChem CID 141139652) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is [(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid
PubChem CID141139652
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name[(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1ccc(N2CCCN(C)CC2)cc1
InChIInChI=1S/C15H23N3O2/c1-12(16-15(19)20)13-4-6-14(7-5-13)18-9-3-8-17(2)10-11-18/h4-7,12,16H,3,8-11H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyGLZVJZOLVXQMLF-LBPRGKRZSA-N
XLogP2.16
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-methyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95706399
4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride
CID 18525908
1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea
CID 71886613
3-methyl-N-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-oxo-1H-imidazole-5-carboxamide
CID 167899177
1-methyl-N-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 75462150
N'-[1-(4-ethylphenyl)ethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108511024
N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116022
1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea
CID 97249594
4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 97267629
4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid
CID 10570930
3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 53278181
1-methyl-4-(4-methylphenyl)-1,4-diazocane
CID 143370715

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid?
The IUPAC name of [(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid (CID 141139652) is [(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid is C[C@H](NC(=O)O)c1ccc(N2CCCN(C)CC2)cc1.
What is the InChIKey of [(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid?
The InChIKey is GLZVJZOLVXQMLF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12(16-15(19)20)13-4-6-14(7-5-13)18-9-3-8-17(2)10-11-18/h4-7,12,16H,3,8-11H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of [(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid?
[(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid has a molecular weight of 277.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 141139652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).