1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea

C23H31N3O3 — CID 51945319

IUPAC1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
SMILESCCN(CC)[C@H](CNC(=O)Nc1ccc2c(c1)OCCCO2)Cc1ccccc1
InChIInChI=1S/C23H31N3O3/c1-3-26(4-2)20(15-18-9-6-5-7-10-18)17-24-23(27)25-19-11-12-21-22(16-19)29-14-8-13-28-21/h5-7,9-12,16,20H,3-4,8,13-15,17H2,1-2H3,(H2,24,25,27)/t20-/m0/s1
InChIKeyVRIHDQJZTSFFDQ-FQEVSTJZSA-N
MW397.52 g/mol
LogP3.92
Rot. Bonds8

About 1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea

1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea (PubChem CID 51945319) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
PubChem CID51945319
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
SMILESCCN(CC)[C@H](CNC(=O)Nc1ccc2c(c1)OCCCO2)Cc1ccccc1
InChIInChI=1S/C23H31N3O3/c1-3-26(4-2)20(15-18-9-6-5-7-10-18)17-24-23(27)25-19-11-12-21-22(16-19)29-14-8-13-28-21/h5-7,9-12,16,20H,3-4,8,13-15,17H2,1-2H3,(H2,24,25,27)/t20-/m0/s1
InChIKeyVRIHDQJZTSFFDQ-FQEVSTJZSA-N
XLogP3.92
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea with MolForge

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Related Compounds

N-[2-(diethylamino)-3-phenylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43067463
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine
CID 111029292
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
CID 81066358
2-amino-N-[2-(diethylamino)-3-phenylpropyl]-3-phenylpropanamide
CID 119849948
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
(2R)-2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanamide
CID 7311214
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid
CID 61181060
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573
2-amino-N-[2-(diethylamino)-3-phenylpropyl]-2-methylpropanamide
CID 119849944
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-3-propylurea
CID 102256223

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea?
The IUPAC name of 1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea (CID 51945319) is 1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea.
What is the SMILES notation for 1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea?
The canonical SMILES for 1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea is CCN(CC)[C@H](CNC(=O)Nc1ccc2c(c1)OCCCO2)Cc1ccccc1.
What is the InChIKey of 1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea?
The InChIKey is VRIHDQJZTSFFDQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-3-26(4-2)20(15-18-9-6-5-7-10-18)17-24-23(27)25-19-11-12-21-22(16-19)29-14-8-13-28-21/h5-7,9-12,16,20H,3-4,8,13-15,17H2,1-2H3,(H2,24,25,27)/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea?
1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea has a molecular weight of 397.52 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea is sourced from PubChem (CID 51945319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).