(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate

C13H15Cl2N3O2 — CID 2308580

IUPAC(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1Cl)ONC1=NCCCCC1
InChIInChI=1S/C13H15Cl2N3O2/c14-9-5-6-11(10(15)8-9)17-13(19)20-18-12-4-2-1-3-7-16-12/h5-6,8H,1-4,7H2,(H,16,18)(H,17,19)
InChIKeyXKBWNGMLFJFAQZ-UHFFFAOYSA-N
MW316.19 g/mol
LogP4.02
Rot. Bonds1

About (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate

(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate (PubChem CID 2308580) has the molecular formula C13H15Cl2N3O2 and a molecular weight of 316.19 g/mol. Its IUPAC name is (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate.

Molecular Properties

Compound Name(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate
PubChem CID2308580
Molecular FormulaC13H15Cl2N3O2
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1Cl)ONC1=NCCCCC1
InChIInChI=1S/C13H15Cl2N3O2/c14-9-5-6-11(10(15)8-9)17-13(19)20-18-12-4-2-1-3-7-16-12/h5-6,8H,1-4,7H2,(H,16,18)(H,17,19)
InChIKeyXKBWNGMLFJFAQZ-UHFFFAOYSA-N
XLogP4.02
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate
CID 2316683
N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 112724119
1-(cyclohexylidenemethyl)-3-(2,4-dichlorophenyl)urea
CID 108912397
1,3-benzodioxol-5-ylmethyl N-(2,4-dichlorophenyl)carbamate
CID 5225250
N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 78909189
(2R)-N-(2,4-dichlorophenyl)-2-methyloxirane-2-carboxamide
CID 7067086
(2,4,5-trichlorophenyl) N-(2,4-dichlorophenyl)carbamate
CID 4086863
1,1-dicyclohexyl-3-(2,4-dichlorophenyl)urea
CID 5047635
2-bromoethyl N-(2,4-dichlorophenyl)carbamate
CID 4092025
N-(2,4-dichlorophenyl)-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 109203970
(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 5-bromofuran-2-carboxylate
CID 4517986
1-cyclohexyl-3-(2,4-dichlorophenyl)-1-methylurea
CID 4200063

Frequently Asked Questions

What is the IUPAC name of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate?
The IUPAC name of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate (CID 2308580) is (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate.
What is the SMILES notation for (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate?
The canonical SMILES for (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate is O=C(Nc1ccc(Cl)cc1Cl)ONC1=NCCCCC1.
What is the InChIKey of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate?
The InChIKey is XKBWNGMLFJFAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2/c14-9-5-6-11(10(15)8-9)17-13(19)20-18-12-4-2-1-3-7-16-12/h5-6,8H,1-4,7H2,(H,16,18)(H,17,19).
What are the key properties of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate?
(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate has a molecular weight of 316.19 g/mol, XLogP of 4.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate is sourced from PubChem (CID 2308580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).