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

C22H28N4O4 — CID 42699755

IUPAC1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(CCCCNC(=O)Nc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N4O4/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/h3-5,8-11,14,16H,6-7,12-13,15H2,1-2H3,(H,24,28)(H2,23,25,27)
InChIKeyPJSBSBYXMTTXEH-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.94
Rot. Bonds8

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

1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea (PubChem CID 42699755) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea
PubChem CID42699755
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(CCCCNC(=O)Nc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N4O4/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/h3-5,8-11,14,16H,6-7,12-13,15H2,1-2H3,(H,24,28)(H2,23,25,27)
InChIKeyPJSBSBYXMTTXEH-UHFFFAOYSA-N
XLogP3.94
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.94
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-(cyclohexylcarbamoylamino)butyl]-3-propan-2-ylurea
CID 42699754
N-[4-[1,3-benzodioxol-5-yl(ethylcarbamoyl)amino]butyl]hexanamide
CID 42699730
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113055138
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(1-phenylethyl)acetamide
CID 113178241
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea
CID 52641021
1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea
CID 155519779

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea (CID 42699755) is 1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)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-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea?
The InChIKey is PJSBSBYXMTTXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/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/h3-5,8-11,14,16H,6-7,12-13,15H2,1-2H3,(H,24,28)(H2,23,25,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea?
1-(1,3-benzodioxol-5-yl)-1-[4-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea has a molecular weight of 412.49 g/mol, XLogP of 3.94, 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-(phenylcarbamoylamino)butyl]-3-propan-2-ylurea is sourced from PubChem (CID 42699755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).