benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride

C24H24ClN3O3 — CID 127032253

IUPACbenzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride
SMILESCl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(NC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C24H23N3O3.ClH/c25-22-14-21(22)17-9-11-19(12-10-17)26-23(28)18-7-4-8-20(13-18)27-24(29)30-15-16-5-2-1-3-6-16;/h1-13,21-22H,14-15,25H2,(H,26,28)(H,27,29);1H/t21-,22+;/m0./s1
InChIKeyPZTIUYOSLCGXHH-UMIAIAFLSA-N
MW437.93 g/mol
LogP4.92
Rot. Bonds6

About benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride

benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride (PubChem CID 127032253) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride
PubChem CID127032253
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Namebenzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride
SMILESCl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(NC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C24H23N3O3.ClH/c25-22-14-21(22)17-9-11-19(12-10-17)26-23(28)18-7-4-8-20(13-18)27-24(29)30-15-16-5-2-1-3-6-16;/h1-13,21-22H,14-15,25H2,(H,26,28)(H,27,29);1H/t21-,22+;/m0./s1
InChIKeyPZTIUYOSLCGXHH-UMIAIAFLSA-N
XLogP4.92
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(1S,2S)-2-aminocyclopropyl]phenyl]benzamide
CID 118734108
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-methylbenzamide
CID 86729837
benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate
CID 54577296
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate
CID 127035496
benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride
CID 127035509
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride
CID 158155558
ethyl N-[3-[(4-phenylphenyl)carbamoyl]phenyl]carbamate
CID 46580788
benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate
CID 19996339
benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 67459092
N-[4-(2-aminocyclopropyl)phenyl]naphthalene-1-carboxamide;hydrochloride
CID 170691820
N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 123542360

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride (CID 127032253) is benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride is Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(NC(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride?
The InChIKey is PZTIUYOSLCGXHH-UMIAIAFLSA-N. The full InChI is InChI=1S/C24H23N3O3.ClH/c25-22-14-21(22)17-9-11-19(12-10-17)26-23(28)18-7-4-8-20(13-18)27-24(29)30-15-16-5-2-1-3-6-16;/h1-13,21-22H,14-15,25H2,(H,26,28)(H,27,29);1H/t21-,22+;/m0./s1.
What are the key properties of benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride?
benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride has a molecular weight of 437.93 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride is sourced from PubChem (CID 127032253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).