benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride

C26H28ClN3O3 — CID 46830228

IUPACbenzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
SMILESCl.NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H27N3O3.ClH/c27-23-16-22(23)20-11-13-21(14-12-20)28-25(30)24(15-18-7-3-1-4-8-18)29-26(31)32-17-19-9-5-2-6-10-19;/h1-14,22-24H,15-17,27H2,(H,28,30)(H,29,31);1H
InChIKeyVYVWOUFCKCMSIG-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.40
Rot. Bonds8

About benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride

benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride (PubChem CID 46830228) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
PubChem CID46830228
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Namebenzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
SMILESCl.NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H27N3O3.ClH/c27-23-16-22(23)20-11-13-21(14-12-20)28-25(30)24(15-18-7-3-1-4-8-18)29-26(31)32-17-19-9-5-2-6-10-19;/h1-14,22-24H,15-17,27H2,(H,28,30)(H,29,31);1H
InChIKeyVYVWOUFCKCMSIG-UHFFFAOYSA-N
XLogP4.40
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride (CID 46830228) is benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride is Cl.NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride?
The InChIKey is VYVWOUFCKCMSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3.ClH/c27-23-16-22(23)20-11-13-21(14-12-20)28-25(30)24(15-18-7-3-1-4-8-18)29-26(31)32-17-19-9-5-2-6-10-19;/h1-14,22-24H,15-17,27H2,(H,28,30)(H,29,31);1H.
What are the key properties of benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride?
benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride has a molecular weight of 465.98 g/mol, XLogP of 4.40, 8 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-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 46830228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).