benzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate

C26H29N3O3 — CID 174575194

IUPACbenzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate
SMILESNCc1ccccc1CCC(=O)Nc1ccccc1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C26H29N3O3/c27-18-23-12-5-4-10-21(23)14-15-25(30)29-24-13-7-6-11-22(24)16-17-28-26(31)32-19-20-8-2-1-3-9-20/h1-13H,14-19,27H2,(H,28,31)(H,29,30)
InChIKeyQQIWNCSLAOVYHB-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.19
Rot. Bonds10

About benzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate

benzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate (PubChem CID 174575194) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is benzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate
PubChem CID174575194
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Namebenzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate
SMILESNCc1ccccc1CCC(=O)Nc1ccccc1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C26H29N3O3/c27-18-23-12-5-4-10-21(23)14-15-25(30)29-24-13-7-6-11-22(24)16-17-28-26(31)32-19-20-8-2-1-3-9-20/h1-13H,14-19,27H2,(H,28,31)(H,29,30)
InChIKeyQQIWNCSLAOVYHB-UHFFFAOYSA-N
XLogP4.19
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[2-(aminomethyl)phenyl]-3-(4-methylphenyl)propanamide
CID 63753752
3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 54120837
benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate
CID 165430807
benzyl N-[2-[2-(3-aminophenyl)phenyl]ethyl]carbamate
CID 170456529
benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate
CID 55874161

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate (CID 174575194) is benzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate is NCc1ccccc1CCC(=O)Nc1ccccc1CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate?
The InChIKey is QQIWNCSLAOVYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c27-18-23-12-5-4-10-21(23)14-15-25(30)29-24-13-7-6-11-22(24)16-17-28-26(31)32-19-20-8-2-1-3-9-20/h1-13H,14-19,27H2,(H,28,31)(H,29,30).
What are the key properties of benzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate?
benzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate has a molecular weight of 431.54 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 174575194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).