1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea

C22H36N4O2 — CID 119048990

IUPAC1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea
SMILESCCN(CC)CCc1ccc(NC(=O)NCCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H36N4O2/c1-3-25(4-2)18-14-19-9-11-20(12-10-19)24-22(28)23-15-13-21(27)26-16-7-5-6-8-17-26/h9-12H,3-8,13-18H2,1-2H3,(H2,23,24,28)
InChIKeyPSWBBDMNGBSVRT-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.49
Rot. Bonds9

About 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea

1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea (PubChem CID 119048990) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea
PubChem CID119048990
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea
SMILESCCN(CC)CCc1ccc(NC(=O)NCCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H36N4O2/c1-3-25(4-2)18-14-19-9-11-20(12-10-19)24-22(28)23-15-13-21(27)26-16-7-5-6-8-17-26/h9-12H,3-8,13-18H2,1-2H3,(H2,23,24,28)
InChIKeyPSWBBDMNGBSVRT-UHFFFAOYSA-N
XLogP3.49
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxypropyl)-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 60577432
2-(dimethylamino)-N-[2-methyl-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]phenyl]acetamide
CID 118764190
1-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-phenylurea
CID 110287264
N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide
CID 110314338
ethyl 4-[[4-[2-(diethylamino)ethyl]phenyl]carbamoylamino]piperidine-1-carboxylate
CID 119049002
1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 60576943
1-(4-ethylphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine
CID 111054657
1-[4-[2-(diethylamino)ethyl]phenyl]-3-(pyridin-2-ylmethyl)urea
CID 119047435
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 86988223
N-(4-acetamidophenyl)-2-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]acetamide
CID 8791526
1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-3-phenylurea
CID 17476451
1-(5-methyl-2-pyridinyl)-3-(3-oxo-3-piperidin-1-ylpropyl)urea
CID 86788679

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea?
The IUPAC name of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea (CID 119048990) is 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea.
What is the SMILES notation for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea?
The canonical SMILES for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea is CCN(CC)CCc1ccc(NC(=O)NCCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea?
The InChIKey is PSWBBDMNGBSVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-3-25(4-2)18-14-19-9-11-20(12-10-19)24-22(28)23-15-13-21(27)26-16-7-5-6-8-17-26/h9-12H,3-8,13-18H2,1-2H3,(H2,23,24,28).
What are the key properties of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea?
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea has a molecular weight of 388.56 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[4-[2-(diethylamino)ethyl]phenyl]urea is sourced from PubChem (CID 119048990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).