benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate

C26H26ClN3O3 — CID 163520271

IUPACbenzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1ccc(C2CC2NCl)cc1)OCc1ccccc1
InChIInChI=1S/C26H26ClN3O3/c27-30-23-16-22(23)20-11-13-21(14-12-20)28-25(31)24(15-18-7-3-1-4-8-18)29-26(32)33-17-19-9-5-2-6-10-19/h1-14,22-24,30H,15-17H2,(H,28,31)(H,29,32)
InChIKeyDKFGANZVYPPKPF-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.76
Rot. Bonds9

About benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 163520271) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID163520271
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Namebenzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1ccc(C2CC2NCl)cc1)OCc1ccccc1
InChIInChI=1S/C26H26ClN3O3/c27-30-23-16-22(23)20-11-13-21(14-12-20)28-25(31)24(15-18-7-3-1-4-8-18)29-26(32)33-17-19-9-5-2-6-10-19/h1-14,22-24,30H,15-17H2,(H,28,31)(H,29,32)
InChIKeyDKFGANZVYPPKPF-UHFFFAOYSA-N
XLogP4.76
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-[[2-[(4-bromophenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]cyclopropyl]carbamate
CID 71250599
benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 67459092
benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate
CID 54577296
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7613158
benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3098841
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 126340018
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898
benzyl N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]carbamate
CID 25392424
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 163520271) is benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(NC(Cc1ccccc1)C(=O)Nc1ccc(C2CC2NCl)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is DKFGANZVYPPKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c27-30-23-16-22(23)20-11-13-21(14-12-20)28-25(31)24(15-18-7-3-1-4-8-18)29-26(32)33-17-19-9-5-2-6-10-19/h1-14,22-24,30H,15-17H2,(H,28,31)(H,29,32).
What are the key properties of benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 463.97 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 163520271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).