[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride

C20H23ClN4O3 — CID 167431213

IUPAC[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride
SMILESCl.[H]/N=C(/c1ccc(CNC(=O)[C@@H]2CCN2)cc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22N4O3.ClH/c21-18(24(20(26)27)13-15-4-2-1-3-5-15)16-8-6-14(7-9-16)12-23-19(25)17-10-11-22-17;/h1-9,17,21-22H,10-13H2,(H,23,25)(H,26,27);1H/b21-18-;/t17-;/m0./s1
InChIKeyRSMFHTHFWMYWQQ-NACVYQIPSA-N
MW402.88 g/mol
LogP2.59
Rot. Bonds6

About [4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride

[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride (PubChem CID 167431213) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is [4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride.

Molecular Properties

Compound Name[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride
PubChem CID167431213
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride
SMILESCl.[H]/N=C(/c1ccc(CNC(=O)[C@@H]2CCN2)cc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22N4O3.ClH/c21-18(24(20(26)27)13-15-4-2-1-3-5-15)16-8-6-14(7-9-16)12-23-19(25)17-10-11-22-17;/h1-9,17,21-22H,10-13H2,(H,23,25)(H,26,27);1H/b21-18-;/t17-;/m0./s1
InChIKeyRSMFHTHFWMYWQQ-NACVYQIPSA-N
XLogP2.59
TPSA105.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride?
The IUPAC name of [4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride (CID 167431213) is [4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride.
What is the SMILES notation for [4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride?
The canonical SMILES for [4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride is Cl.[H]/N=C(/c1ccc(CNC(=O)[C@@H]2CCN2)cc1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of [4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride?
The InChIKey is RSMFHTHFWMYWQQ-NACVYQIPSA-N. The full InChI is InChI=1S/C20H22N4O3.ClH/c21-18(24(20(26)27)13-15-4-2-1-3-5-15)16-8-6-14(7-9-16)12-23-19(25)17-10-11-22-17;/h1-9,17,21-22H,10-13H2,(H,23,25)(H,26,27);1H/b21-18-;/t17-;/m0./s1.
What are the key properties of [4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride?
[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 2.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride is sourced from PubChem (CID 167431213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).