N-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide

C24H29Cl2FN2O — CID 127033403

IUPACN-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide
SMILESCCCCN(CC1CC1)C(=O)CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H29Cl2FN2O/c1-2-3-13-29(17-18-4-5-18)24(30)12-14-28(16-19-6-8-20(27)9-7-19)21-10-11-22(25)23(26)15-21/h6-11,15,18H,2-5,12-14,16-17H2,1H3
InChIKeyCATKSYOKTTXKFV-UHFFFAOYSA-N
MW451.41 g/mol
LogP6.57
Rot. Bonds11

About N-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide

N-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide (PubChem CID 127033403) has the molecular formula C24H29Cl2FN2O and a molecular weight of 451.41 g/mol. Its IUPAC name is N-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide.

Molecular Properties

Compound NameN-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide
PubChem CID127033403
Molecular FormulaC24H29Cl2FN2O
Molecular Weight451.41 g/mol
Exact Mass450.16
IUPAC NameN-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide
SMILESCCCCN(CC1CC1)C(=O)CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H29Cl2FN2O/c1-2-3-13-29(17-18-4-5-18)24(30)12-14-28(16-19-6-8-20(27)9-7-19)21-10-11-22(25)23(26)15-21/h6-11,15,18H,2-5,12-14,16-17H2,1H3
InChIKeyCATKSYOKTTXKFV-UHFFFAOYSA-N
XLogP6.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide?
The IUPAC name of N-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide (CID 127033403) is N-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide.
What is the SMILES notation for N-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide?
The canonical SMILES for N-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide is CCCCN(CC1CC1)C(=O)CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide?
The InChIKey is CATKSYOKTTXKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2FN2O/c1-2-3-13-29(17-18-4-5-18)24(30)12-14-28(16-19-6-8-20(27)9-7-19)21-10-11-22(25)23(26)15-21/h6-11,15,18H,2-5,12-14,16-17H2,1H3.
What are the key properties of N-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide?
N-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide has a molecular weight of 451.41 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(cyclopropylmethyl)-3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]propanamide is sourced from PubChem (CID 127033403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).