3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea

C27H32N4O2 — CID 4614522

IUPAC3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea
SMILESC=CCN(CC=C)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(CC=C)CC=C)cc2)cc1
InChIInChI=1S/C27H32N4O2/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/h5-16H,1-4,17-21H2,(H,28,32)(H,29,33)
InChIKeyCZZUSEGIHHQRBY-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.69
Rot. Bonds12

About 3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea

3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea (PubChem CID 4614522) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea.

Molecular Properties

Compound Name3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea
PubChem CID4614522
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea
SMILESC=CCN(CC=C)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(CC=C)CC=C)cc2)cc1
InChIInChI=1S/C27H32N4O2/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/h5-16H,1-4,17-21H2,(H,28,32)(H,29,33)
InChIKeyCZZUSEGIHHQRBY-UHFFFAOYSA-N
XLogP5.69
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea with MolForge

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Related Compounds

1-benzyl-3-phenyl-1-prop-2-enylurea
CID 34697540
3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea
CID 3593543
1-(2-hydroxyethyl)-3-phenyl-1-prop-2-enylurea
CID 111423629
5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid
CID 63654218
2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277046
prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 3455881
1-(2-hydroxyethyl)-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea
CID 115633231
3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid
CID 115340495
3-[4-(cyclopentyloxymethyl)phenyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111443397
3-[(4-chlorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108899227
3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108867664
2-[bis(prop-2-enyl)carbamoylamino]benzoic acid
CID 61193629

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea?
The IUPAC name of 3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea (CID 4614522) is 3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea.
What is the SMILES notation for 3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea?
The canonical SMILES for 3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea is C=CCN(CC=C)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(CC=C)CC=C)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea?
The InChIKey is CZZUSEGIHHQRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/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/h5-16H,1-4,17-21H2,(H,28,32)(H,29,33).
What are the key properties of 3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea?
3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea has a molecular weight of 444.58 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea is sourced from PubChem (CID 4614522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).