benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride

C20H23ClN4O3 — CID 156750733

IUPACbenzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
SMILESCl.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@@H]2CCN2)cc1
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;/h1-9,17,22H,10-13H2,(H,23,25)(H2,21,24,26);1H/t17-;/m0./s1
InChIKeyRTWNXWGEOLQFAV-LMOVPXPDSA-N
MW402.88 g/mol
LogP2.34
Rot. Bonds6

About benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride

benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride (PubChem CID 156750733) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
PubChem CID156750733
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Namebenzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
SMILESCl.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@@H]2CCN2)cc1
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;/h1-9,17,22H,10-13H2,(H,23,25)(H2,21,24,26);1H/t17-;/m0./s1
InChIKeyRTWNXWGEOLQFAV-LMOVPXPDSA-N
XLogP2.34
TPSA103.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride
CID 156751070
(2R)-N-benzylazetidine-2-carboxamide;hydrochloride
CID 130891385
[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid;hydrochloride
CID 167431213
benzyl N-[4-[[[(2S)-2-[[(1R,3R)-3-(3-methylphenyl)cyclopentanecarbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate;benzyl N-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 162072807
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820
N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 18424074
(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124583849
benzyl N-(2-benzofuran-5-carboximidoyl)carbamate
CID 140970983
4-[[[(2S)-piperidine-2-carbonyl]amino]methyl]benzoic acid
CID 103869345
benzyl N-[4-[[[2-[6-[(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)methylsulfonylamino]-1,2,3,6-tetrahydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 173179844
benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 158444700
4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid
CID 61156861

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride (CID 156750733) is benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride is Cl.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@@H]2CCN2)cc1.
What is the InChIKey of benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride?
The InChIKey is RTWNXWGEOLQFAV-LMOVPXPDSA-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;/h1-9,17,22H,10-13H2,(H,23,25)(H2,21,24,26);1H/t17-;/m0./s1.
What are the key properties of benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride?
benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 2.34, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride is sourced from PubChem (CID 156750733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).