1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea

C36H51N7O3 — CID 101049094

IUPAC1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)NCCN(CCNC(=O)NCCCc1ccccc1)CCNC(=O)NCCCc1ccccc1
InChIInChI=1S/C36H51N7O3/c44-34(37-22-10-19-31-13-4-1-5-14-31)40-25-28-43(29-26-41-35(45)38-23-11-20-32-15-6-2-7-16-32)30-27-42-36(46)39-24-12-21-33-17-8-3-9-18-33/h1-9,13-18H,10-12,19-30H2,(H2,37,40,44)(H2,38,41,45)(H2,39,42,46)
InChIKeyBKOYCSZPDAITPH-UHFFFAOYSA-N
MW629.85 g/mol
LogP4.08
Rot. Bonds21

About 1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea

1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea (PubChem CID 101049094) has the molecular formula C36H51N7O3 and a molecular weight of 629.85 g/mol. Its IUPAC name is 1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea
PubChem CID101049094
Molecular FormulaC36H51N7O3
Molecular Weight629.85 g/mol
Exact Mass629.41
IUPAC Name1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)NCCN(CCNC(=O)NCCCc1ccccc1)CCNC(=O)NCCCc1ccccc1
InChIInChI=1S/C36H51N7O3/c44-34(37-22-10-19-31-13-4-1-5-14-31)40-25-28-43(29-26-41-35(45)38-23-11-20-32-15-6-2-7-16-32)30-27-42-36(46)39-24-12-21-33-17-8-3-9-18-33/h1-9,13-18H,10-12,19-30H2,(H2,37,40,44)(H2,38,41,45)(H2,39,42,46)
InChIKeyBKOYCSZPDAITPH-UHFFFAOYSA-N
XLogP4.08
TPSA126.63 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 54.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
2-[2-(3-phenylpropylcarbamoylamino)ethoxy]acetic acid
CID 79463144
1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide
CID 70412963
3-(5-phenylpentylcarbamoylamino)propanoic acid
CID 122000469
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
ethane;N-(3-phenylpropyl)-3-(3-phenylpropylamino)propanamide
CID 142168077
1-(2-cyclopentylethyl)-3-(3-phenylpropyl)urea
CID 55570336
3-phenylpropylurea;hydrochloride
CID 174579396
1-(4-phenylphenyl)-3-(3-phenylpropyl)urea
CID 108867243
3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
CID 66001412
N-[2-(dimethylamino)ethyl]-2,2-dimethyl-N'-(3-phenylpropyl)propanediamide
CID 108960228
1-(3-cyclopenta-1,3,4-trien-1-ylpropyl)-3-(3-phenylpropyl)urea
CID 144815183

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea (CID 101049094) is 1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea is O=C(NCCCc1ccccc1)NCCN(CCNC(=O)NCCCc1ccccc1)CCNC(=O)NCCCc1ccccc1.
What is the InChIKey of 1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea?
The InChIKey is BKOYCSZPDAITPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N7O3/c44-34(37-22-10-19-31-13-4-1-5-14-31)40-25-28-43(29-26-41-35(45)38-23-11-20-32-15-6-2-7-16-32)30-27-42-36(46)39-24-12-21-33-17-8-3-9-18-33/h1-9,13-18H,10-12,19-30H2,(H2,37,40,44)(H2,38,41,45)(H2,39,42,46).
What are the key properties of 1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea?
1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea has a molecular weight of 629.85 g/mol, XLogP of 4.08, 21 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 101049094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).