N-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide

C19H23Cl2FN3O+ — CID 11431543

IUPACN-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide
SMILESO=C(NCCN(CCCl)CCCl)c1ccc[n+](Cc2ccc(F)cc2)c1
InChIInChI=1S/C19H22Cl2FN3O/c20-7-11-24(12-8-21)13-9-23-19(26)17-2-1-10-25(15-17)14-16-3-5-18(22)6-4-16/h1-6,10,15H,7-9,11-14H2/p+1
InChIKeyVXDXVEQWHOSNRQ-UHFFFAOYSA-O
MW399.32 g/mol
LogP2.67
Rot. Bonds10

About N-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide

N-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide (PubChem CID 11431543) has the molecular formula C19H23Cl2FN3O+ and a molecular weight of 399.32 g/mol. Its IUPAC name is N-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide
PubChem CID11431543
Molecular FormulaC19H23Cl2FN3O+
Molecular Weight399.32 g/mol
Exact Mass398.12
IUPAC NameN-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide
SMILESO=C(NCCN(CCCl)CCCl)c1ccc[n+](Cc2ccc(F)cc2)c1
InChIInChI=1S/C19H22Cl2FN3O/c20-7-11-24(12-8-21)13-9-23-19(26)17-2-1-10-25(15-17)14-16-3-5-18(22)6-4-16/h1-6,10,15H,7-9,11-14H2/p+1
InChIKeyVXDXVEQWHOSNRQ-UHFFFAOYSA-O
XLogP2.67
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide
CID 139224702
[2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid
CID 13159891
4-(bromomethyl)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 11131484
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
N-(2-amino-2-oxoethyl)-1-(2-oxopropyl)pyridin-1-ium-3-carboxamide
CID 59223376
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
N-[2-[bis[2-[(4-methylbenzoyl)amino]ethyl]amino]ethyl]-4-methylbenzamide
CID 15462667
4-fluoro-N-[2-[methylsulfonyl(pentyl)amino]ethyl]benzamide
CID 113068306
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 900978
2,6-dichloro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 1122033

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of N-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide (CID 11431543) is N-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide is O=C(NCCN(CCCl)CCCl)c1ccc[n+](Cc2ccc(F)cc2)c1.
What is the InChIKey of N-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide?
The InChIKey is VXDXVEQWHOSNRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22Cl2FN3O/c20-7-11-24(12-8-21)13-9-23-19(26)17-2-1-10-25(15-17)14-16-3-5-18(22)6-4-16/h1-6,10,15H,7-9,11-14H2/p+1.
What are the key properties of N-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide?
N-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide has a molecular weight of 399.32 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-chloroethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 11431543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).