propan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate

C15H22ClN3O2 — CID 5165368

IUPACpropan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate
SMILESCC(C)O/C(=N\CCN(C)C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C15H22ClN3O2/c1-11(2)21-15(17-9-10-19(3)4)18-14(20)12-7-5-6-8-13(12)16/h5-8,11H,9-10H2,1-4H3,(H,17,18,20)
InChIKeyKXBFHZAFVZAXHX-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.41
Rot. Bonds5

About propan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate

propan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate (PubChem CID 5165368) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is propan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate.

Molecular Properties

Compound Namepropan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate
PubChem CID5165368
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Namepropan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate
SMILESCC(C)O/C(=N\CCN(C)C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C15H22ClN3O2/c1-11(2)21-15(17-9-10-19(3)4)18-14(20)12-7-5-6-8-13(12)16/h5-8,11H,9-10H2,1-4H3,(H,17,18,20)
InChIKeyKXBFHZAFVZAXHX-UHFFFAOYSA-N
XLogP2.41
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N'-[2-(dimethylamino)ethyl]-N-(4-methoxybenzoyl)carbamimidate
CID 7482397
2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate
CID 7218787
propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate
CID 7328749
propan-2-yl N-(2-methylbenzoyl)-N'-(1-phenylethyl)carbamimidate
CID 4557341
propyl N-(2-chlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate
CID 7297073
methyl N-(2-chlorobenzoyl)-N'-[5-(diethylamino)pentan-2-yl]carbamimidate
CID 4551704
methyl (Z)-2-[(2-chlorobenzoyl)amino]-3-(dimethylamino)prop-2-enoate
CID 10540901
propan-2-yl N-(furan-2-carbonyl)-N'-(3-phenylpropyl)carbamimidate
CID 4235851
N-[2-[acetyl-[2-(dimethylamino)ethyl]amino]ethyl]-2-chlorobenzamide
CID 113053554
propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate
CID 7288444
tert-butyl N-(2-chlorobenzoyl)carbamate
CID 140878254
2-amino-3-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide
CID 113331728

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate?
The IUPAC name of propan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate (CID 5165368) is propan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate.
What is the SMILES notation for propan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate?
The canonical SMILES for propan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate is CC(C)O/C(=N\CCN(C)C)NC(=O)c1ccccc1Cl.
What is the InChIKey of propan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate?
The InChIKey is KXBFHZAFVZAXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-11(2)21-15(17-9-10-19(3)4)18-14(20)12-7-5-6-8-13(12)16/h5-8,11H,9-10H2,1-4H3,(H,17,18,20).
What are the key properties of propan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate?
propan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate has a molecular weight of 311.81 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate is sourced from PubChem (CID 5165368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).