3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea

C27H40N4O2 — CID 3593543

IUPAC3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(CCC)CCC)cc2)cc1
InChIInChI=1S/C27H40N4O2/c1-5-17-30(18-6-2)26(32)28-24-13-9-22(10-14-24)21-23-11-15-25(16-12-23)29-27(33)31(19-7-3)20-8-4/h9-16H,5-8,17-21H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyYFUXBUHMBVFCFE-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.59
Rot. Bonds12

About 3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea

3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea (PubChem CID 3593543) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea.

Molecular Properties

Compound Name3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea
PubChem CID3593543
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Name3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(CCC)CCC)cc2)cc1
InChIInChI=1S/C27H40N4O2/c1-5-17-30(18-6-2)26(32)28-24-13-9-22(10-14-24)21-23-11-15-25(16-12-23)29-27(33)31(19-7-3)20-8-4/h9-16H,5-8,17-21H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyYFUXBUHMBVFCFE-UHFFFAOYSA-N
XLogP6.59
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea with MolForge

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Related Compounds

3-(4-aminophenyl)-1,1-dipropylurea
CID 43468918
3-(4-methoxyphenyl)-1,1-dipropylurea
CID 3574765
3-[4-[1-(methylamino)ethyl]phenyl]-1,1-dipropylurea
CID 61339464
1-benzyl-3-phenyl-1-propylurea
CID 78786424
2-[4-(dipropylcarbamoylamino)phenoxy]acetic acid
CID 63770820
3-(4-ethylphenyl)-1-methyl-1-propylurea
CID 142207393
3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea
CID 4614522
3-[4-(aminomethyl)phenyl]-1,1-diethylurea
CID 43133027
1-(dimethylamino)-3-[4-[[4-(dimethylaminocarbamoylamino)phenyl]methyl]phenyl]urea
CID 12842685
3-[4-[ethyl(propan-2-yl)amino]phenyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110890683
1-ethyl-1-(2-hydroxyethyl)-3-(4-pentylphenyl)urea
CID 110890910
methyl 2-[(4-methoxyphenyl)carbamoyl-propylamino]acetate
CID 60969496

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea?
The IUPAC name of 3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea (CID 3593543) is 3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea.
What is the SMILES notation for 3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea?
The canonical SMILES for 3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea is CCCN(CCC)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(CCC)CCC)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea?
The InChIKey is YFUXBUHMBVFCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-5-17-30(18-6-2)26(32)28-24-13-9-22(10-14-24)21-23-11-15-25(16-12-23)29-27(33)31(19-7-3)20-8-4/h9-16H,5-8,17-21H2,1-4H3,(H,28,32)(H,29,33).
What are the key properties of 3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea?
3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea has a molecular weight of 452.64 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea is sourced from PubChem (CID 3593543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).