1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea

C22H34N4O4 — CID 42699754

IUPAC1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(CCCCNC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H34N4O4/c1-16(2)24-22(28)26(18-10-11-19-20(14-18)30-15-29-19)13-7-6-12-23-21(27)25-17-8-4-3-5-9-17/h10-11,14,16-17H,3-9,12-13,15H2,1-2H3,(H,24,28)(H2,23,25,27)
InChIKeyZFYTTYSNLFRXJN-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.75
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea

1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea (PubChem CID 42699754) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea
PubChem CID42699754
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Name1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(CCCCNC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H34N4O4/c1-16(2)24-22(28)26(18-10-11-19-20(14-18)30-15-29-19)13-7-6-12-23-21(27)25-17-8-4-3-5-9-17/h10-11,14,16-17H,3-9,12-13,15H2,1-2H3,(H,24,28)(H2,23,25,27)
InChIKeyZFYTTYSNLFRXJN-UHFFFAOYSA-N
XLogP3.75
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1,3-benzodioxol-5-yl(propan-2-ylcarbamoyl)amino]butyl]propanamide
CID 42699744
1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea
CID 42699755
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide
CID 18152940
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclohexylurea
CID 6466690
N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide
CID 42699730
N-(1,3-benzodioxol-5-ylmethyl)-3-(cyclohexylcarbamoylamino)-N-methylpropanamide
CID 16614852
(2S)-3-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-methylpropanamide
CID 166443374
3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide
CID 55931080
1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea
CID 42704537
1-cyclohexyl-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea
CID 110775706
2-(1,3-benzodioxol-5-yloxy)-N-cyclohexylpropanamide
CID 45147830
1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium
CID 7236826

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea (CID 42699754) is 1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea is CC(C)NC(=O)N(CCCCNC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea?
The InChIKey is ZFYTTYSNLFRXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-16(2)24-22(28)26(18-10-11-19-20(14-18)30-15-29-19)13-7-6-12-23-21(27)25-17-8-4-3-5-9-17/h10-11,14,16-17H,3-9,12-13,15H2,1-2H3,(H,24,28)(H2,23,25,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea?
1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea has a molecular weight of 418.54 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-1-[4-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea is sourced from PubChem (CID 42699754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).