1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea

C16H26N4O — CID 167802021

IUPAC1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea
SMILESC[C@@H](N)c1ccc(CNC(=O)NC2CCCC2CN)cc1
InChIInChI=1S/C16H26N4O/c1-11(18)13-7-5-12(6-8-13)10-19-16(21)20-15-4-2-3-14(15)9-17/h5-8,11,14-15H,2-4,9-10,17-18H2,1H3,(H2,19,20,21)/t11-,14?,15?/m1/s1
InChIKeyNBSPQLKWOLFXFD-VCANKDNSSA-N
MW290.41 g/mol
LogP1.63
Rot. Bonds5

About 1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea

1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea (PubChem CID 167802021) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea.

Molecular Properties

Compound Name1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea
PubChem CID167802021
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea
SMILESC[C@@H](N)c1ccc(CNC(=O)NC2CCCC2CN)cc1
InChIInChI=1S/C16H26N4O/c1-11(18)13-7-5-12(6-8-13)10-19-16(21)20-15-4-2-3-14(15)9-17/h5-8,11,14-15H,2-4,9-10,17-18H2,1H3,(H2,19,20,21)/t11-,14?,15?/m1/s1
InChIKeyNBSPQLKWOLFXFD-VCANKDNSSA-N
XLogP1.63
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea?
The IUPAC name of 1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea (CID 167802021) is 1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea.
What is the SMILES notation for 1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea?
The canonical SMILES for 1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea is C[C@@H](N)c1ccc(CNC(=O)NC2CCCC2CN)cc1.
What is the InChIKey of 1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea?
The InChIKey is NBSPQLKWOLFXFD-VCANKDNSSA-N. The full InChI is InChI=1S/C16H26N4O/c1-11(18)13-7-5-12(6-8-13)10-19-16(21)20-15-4-2-3-14(15)9-17/h5-8,11,14-15H,2-4,9-10,17-18H2,1H3,(H2,19,20,21)/t11-,14?,15?/m1/s1.
What are the key properties of 1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea?
1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea has a molecular weight of 290.41 g/mol, XLogP of 1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea is sourced from PubChem (CID 167802021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).