propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate

C20H31Cl2N3O2 — CID 7418573

IUPACpropyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate
SMILESCCCO/C(=N\[C@H](C)CCCN(CC)CC)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H31Cl2N3O2/c1-5-13-27-20(23-15(4)9-8-12-25(6-2)7-3)24-19(26)16-10-11-17(21)18(22)14-16/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,23,24,26)/t15-/m1/s1
InChIKeyMCMVJXSUAXASKV-OAHLLOKOSA-N
MW416.39 g/mol
LogP5.02
Rot. Bonds10

About propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate

propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate (PubChem CID 7418573) has the molecular formula C20H31Cl2N3O2 and a molecular weight of 416.39 g/mol. Its IUPAC name is propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate.

Molecular Properties

Compound Namepropyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate
PubChem CID7418573
Molecular FormulaC20H31Cl2N3O2
Molecular Weight416.39 g/mol
Exact Mass415.18
IUPAC Namepropyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate
SMILESCCCO/C(=N\[C@H](C)CCCN(CC)CC)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H31Cl2N3O2/c1-5-13-27-20(23-15(4)9-8-12-25(6-2)7-3)24-19(26)16-10-11-17(21)18(22)14-16/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,23,24,26)/t15-/m1/s1
InChIKeyMCMVJXSUAXASKV-OAHLLOKOSA-N
XLogP5.02
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 55.02
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

propyl N-(2-chlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate
CID 7297073
2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate
CID 7349979
methyl N-(2-chlorobenzoyl)-N'-[5-(diethylamino)pentan-2-yl]carbamimidate
CID 4551704
2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-propylcarbamimidate
CID 7493286
2-methoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(furan-2-carbonyl)carbamimidate
CID 7338343
2-methoxyethyl N'-[(2S)-5-(diethylamino)pentan-2-yl]-N-(2-fluorobenzoyl)carbamimidate
CID 7249897
2-ethoxyethyl N-(3,4-dichlorobenzoyl)-N'-propylcarbamimidate
CID 7237354
2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate
CID 46125593
2-ethoxyethyl N'-(cyclopropylmethyl)-N-(3,4-dichlorobenzoyl)carbamimidate
CID 7283313
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609
3-amino-4-chloro-N-[4-(diethylamino)butyl]benzamide
CID 82546388
(2R)-1-(3,4-dichlorophenyl)-2-(diethylaminomethyl)pentan-1-one
CID 129389098

Frequently Asked Questions

What is the IUPAC name of propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate?
The IUPAC name of propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate (CID 7418573) is propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate.
What is the SMILES notation for propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate?
The canonical SMILES for propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate is CCCO/C(=N\[C@H](C)CCCN(CC)CC)NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate?
The InChIKey is MCMVJXSUAXASKV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H31Cl2N3O2/c1-5-13-27-20(23-15(4)9-8-12-25(6-2)7-3)24-19(26)16-10-11-17(21)18(22)14-16/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,23,24,26)/t15-/m1/s1.
What are the key properties of propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate?
propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate has a molecular weight of 416.39 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate is sourced from PubChem (CID 7418573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).