1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea

C13H18ClN4O+ — CID 2323772

IUPAC1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea
SMILESO=C(NNC1=[NH+]CCCCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN4O/c14-10-5-4-6-11(9-10)16-13(19)18-17-12-7-2-1-3-8-15-12/h4-6,9H,1-3,7-8H2,(H,15,17)(H2,16,18,19)/p+1
InChIKeyGQHCNTADKUIZFN-UHFFFAOYSA-O
MW281.77 g/mol
LogP1.02
Rot. Bonds1

About 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea

1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea (PubChem CID 2323772) has the molecular formula C13H18ClN4O+ and a molecular weight of 281.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea
PubChem CID2323772
Molecular FormulaC13H18ClN4O+
Molecular Weight281.77 g/mol
Exact Mass281.12
IUPAC Name1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea
SMILESO=C(NNC1=[NH+]CCCCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN4O/c14-10-5-4-6-11(9-10)16-13(19)18-17-12-7-2-1-3-8-15-12/h4-6,9H,1-3,7-8H2,(H,15,17)(H2,16,18,19)/p+1
InChIKeyGQHCNTADKUIZFN-UHFFFAOYSA-O
XLogP1.02
TPSA67.13 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-[(6-chloro-2-pyridinyl)amino]urea
CID 4193262
1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-(3-chlorophenyl)urea
CID 75524670
1-[[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(3-chlorophenyl)urea
CID 98293387
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)phenyl]urea
CID 60676894
1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea
CID 9452295
1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea
CID 46672807
1-(3-chlorophenyl)-3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)urea
CID 734405
(1Z)-2-(3-chloroanilino)-N-(3-chlorophenyl)-2-oxoethanehydrazonoyl chloride
CID 10882442
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
CID 73055968
CID 73055968
CID 168763640
CID 168763640

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea (CID 2323772) is 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea is O=C(NNC1=[NH+]CCCCC1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea?
The InChIKey is GQHCNTADKUIZFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17ClN4O/c14-10-5-4-6-11(9-10)16-13(19)18-17-12-7-2-1-3-8-15-12/h4-6,9H,1-3,7-8H2,(H,15,17)(H2,16,18,19)/p+1.
What are the key properties of 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea?
1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea has a molecular weight of 281.77 g/mol, XLogP of 1.02, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)urea is sourced from PubChem (CID 2323772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).