ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate

C14H18ClN3O3 — CID 12721837

IUPACethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate
SMILESCCOC(=O)N1CCCCN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3O3/c1-2-21-14(20)18-10-4-3-9-17(18)13(19)16-12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,16,19)
InChIKeyVCTRJURWAUTPAB-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.34
Rot. Bonds2

About ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate

ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate (PubChem CID 12721837) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate
PubChem CID12721837
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Nameethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate
SMILESCCOC(=O)N1CCCCN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3O3/c1-2-21-14(20)18-10-4-3-9-17(18)13(19)16-12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,16,19)
InChIKeyVCTRJURWAUTPAB-UHFFFAOYSA-N
XLogP3.34
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[3-(trifluoromethyl)phenyl]carbamoyl]diazinane-1-carboxylate
CID 12721841
ethyl 1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 740109
N-(4-chlorophenyl)-2-ethylpiperidine-1-carboxamide
CID 3111956
ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
ethyl 4-[(4-chlorophenyl)carbamoyl]thiomorpholine-3-carboxylate
CID 23343409
N-(4-chlorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942039
(E)-N-(4-chlorophenyl)-3-ethoxy-3-hydroxy-2-(pyrrolidine-1-carboximidoyl)prop-2-enamide
CID 136502130
ethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate
CID 134915064
(Z)-N-(4-chlorophenyl)-3-ethoxy-3-hydroxy-2-(pyrrolidine-1-carboximidoyl)prop-2-enamide
CID 135426606
ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate (CID 12721837) is ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate is CCOC(=O)N1CCCCN1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate?
The InChIKey is VCTRJURWAUTPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-2-21-14(20)18-10-4-3-9-17(18)13(19)16-12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,16,19).
What are the key properties of ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate?
ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate has a molecular weight of 311.77 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate is sourced from PubChem (CID 12721837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).