1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea

C18H31N3O — CID 143031263

IUPAC1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea
SMILESC=C/C=C(\C=C/C)C(C)NC(=O)N(CNC)C1CCCCC1
InChIInChI=1S/C18H31N3O/c1-5-10-16(11-6-2)15(3)20-18(22)21(14-19-4)17-12-8-7-9-13-17/h5-6,10-11,15,17,19H,1,7-9,12-14H2,2-4H3,(H,20,22)/b11-6-,16-10+
InChIKeyROQBCMFCSYHJDI-WJYDFUCJSA-N
MW305.47 g/mol
LogP3.58
Rot. Bonds7

About 1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea

1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea (PubChem CID 143031263) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea
PubChem CID143031263
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea
SMILESC=C/C=C(\C=C/C)C(C)NC(=O)N(CNC)C1CCCCC1
InChIInChI=1S/C18H31N3O/c1-5-10-16(11-6-2)15(3)20-18(22)21(14-19-4)17-12-8-7-9-13-17/h5-6,10-11,15,17,19H,1,7-9,12-14H2,2-4H3,(H,20,22)/b11-6-,16-10+
InChIKeyROQBCMFCSYHJDI-WJYDFUCJSA-N
XLogP3.58
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea?
The IUPAC name of 1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea (CID 143031263) is 1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea.
What is the SMILES notation for 1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea?
The canonical SMILES for 1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea is C=C/C=C(\C=C/C)C(C)NC(=O)N(CNC)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea?
The InChIKey is ROQBCMFCSYHJDI-WJYDFUCJSA-N. The full InChI is InChI=1S/C18H31N3O/c1-5-10-16(11-6-2)15(3)20-18(22)21(14-19-4)17-12-8-7-9-13-17/h5-6,10-11,15,17,19H,1,7-9,12-14H2,2-4H3,(H,20,22)/b11-6-,16-10+.
What are the key properties of 1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea?
1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea has a molecular weight of 305.47 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-(methylaminomethyl)-3-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]urea is sourced from PubChem (CID 143031263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).