[3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride

C21H27ClN4O3 — CID 119415336

IUPAC[3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride
SMILESCl.NC(=O)NC(CC(=O)N1CCCNCC1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H26N4O3.ClH/c22-21(27)24-19(15-20(26)25-12-5-10-23-11-13-25)16-6-4-9-18(14-16)28-17-7-2-1-3-8-17;/h1-4,6-9,14,19,23H,5,10-13,15H2,(H3,22,24,27);1H
InChIKeyVHCYFSUMRUJQCX-UHFFFAOYSA-N
MW418.93 g/mol
LogP2.82
Rot. Bonds6

About [3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride

[3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride (PubChem CID 119415336) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is [3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride.

Molecular Properties

Compound Name[3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride
PubChem CID119415336
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name[3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride
SMILESCl.NC(=O)NC(CC(=O)N1CCCNCC1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H26N4O3.ClH/c22-21(27)24-19(15-20(26)25-12-5-10-23-11-13-25)16-6-4-9-18(14-16)28-17-7-2-1-3-8-17;/h1-4,6-9,14,19,23H,5,10-13,15H2,(H3,22,24,27);1H
InChIKeyVHCYFSUMRUJQCX-UHFFFAOYSA-N
XLogP2.82
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride with MolForge

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Related Compounds

[(1R)-3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea
CID 177250747
3-(carbamoylamino)-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450732
(3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)-N-piperidin-1-ylpropanamide
CID 9271549
N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119418150
(2-amino-2-oxoethyl) (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 8008898
3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119551193
(3S)-3-(carbamoylamino)-N-cyclopentyl-3-(3-phenoxyphenyl)propanamide
CID 9215141
N-(3-oxo-1-phenyl-3-piperazin-1-ylpropyl)benzamide
CID 119401596
N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride
CID 119522332
1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one
CID 119416394
N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119569555
2-chloro-N-(3-oxo-1-phenyl-3-piperazin-1-ylpropyl)benzamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of [3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride?
The IUPAC name of [3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride (CID 119415336) is [3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride.
What is the SMILES notation for [3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride?
The canonical SMILES for [3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride is Cl.NC(=O)NC(CC(=O)N1CCCNCC1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride?
The InChIKey is VHCYFSUMRUJQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.ClH/c22-21(27)24-19(15-20(26)25-12-5-10-23-11-13-25)16-6-4-9-18(14-16)28-17-7-2-1-3-8-17;/h1-4,6-9,14,19,23H,5,10-13,15H2,(H3,22,24,27);1H.
What are the key properties of [3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride?
[3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride has a molecular weight of 418.93 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride is sourced from PubChem (CID 119415336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).