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

C27H29N3O3 — CID 71245261

IUPACbenzyl N-[1-[4-(2-aminocyclopropyl)-N-methylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc(C2CC2N)cc1
InChIInChI=1S/C27H29N3O3/c1-30(22-14-12-21(13-15-22)23-17-24(23)28)26(31)25(16-19-8-4-2-5-9-19)29-27(32)33-18-20-10-6-3-7-11-20/h2-15,23-25H,16-18,28H2,1H3,(H,29,32)
InChIKeyWHQIXYSISIAXMR-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.00
Rot. Bonds8

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

benzyl N-[1-[4-(2-aminocyclopropyl)-N-methylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 71245261) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is benzyl N-[1-[4-(2-aminocyclopropyl)-N-methylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-(2-aminocyclopropyl)-N-methylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID71245261
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Namebenzyl N-[1-[4-(2-aminocyclopropyl)-N-methylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc(C2CC2N)cc1
InChIInChI=1S/C27H29N3O3/c1-30(22-14-12-21(13-15-22)23-17-24(23)28)26(31)25(16-19-8-4-2-5-9-19)29-27(32)33-18-20-10-6-3-7-11-20/h2-15,23-25H,16-18,28H2,1H3,(H,29,32)
InChIKeyWHQIXYSISIAXMR-UHFFFAOYSA-N
XLogP4.00
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 460204
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CID 44382187
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CID 44382238
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CID 824286
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CID 3431168
CID 3431168
CID 9931544
CID 9931544
CID 13339952
CID 13339952
CID 15978897
CID 15978897
CID 25155955
CID 25155955
CID 46830228
CID 46830228
CID 46830229
CID 46830229
CID 46830231
CID 46830231

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-(2-aminocyclopropyl)-N-methylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-(2-aminocyclopropyl)-N-methylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 71245261) is benzyl N-[1-[4-(2-aminocyclopropyl)-N-methylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-(2-aminocyclopropyl)-N-methylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-(2-aminocyclopropyl)-N-methylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN(C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc(C2CC2N)cc1.
What is the InChIKey of benzyl N-[1-[4-(2-aminocyclopropyl)-N-methylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is WHQIXYSISIAXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-30(22-14-12-21(13-15-22)23-17-24(23)28)26(31)25(16-19-8-4-2-5-9-19)29-27(32)33-18-20-10-6-3-7-11-20/h2-15,23-25H,16-18,28H2,1H3,(H,29,32).
What are the key properties of benzyl N-[1-[4-(2-aminocyclopropyl)-N-methylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[1-[4-(2-aminocyclopropyl)-N-methylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 443.55 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-(2-aminocyclopropyl)-N-methylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 71245261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).