1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide

C17H17ClFN3O2 — CID 70557880

IUPAC1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
SMILESNCN(CCc1cccc(F)c1)C(=O)c1ccc(Cl)c(C(N)=O)c1
InChIInChI=1S/C17H17ClFN3O2/c18-15-5-4-12(9-14(15)16(21)23)17(24)22(10-20)7-6-11-2-1-3-13(19)8-11/h1-5,8-9H,6-7,10,20H2,(H2,21,23)
InChIKeyOLVOJHSJWNDOHB-UHFFFAOYSA-N
MW349.79 g/mol
LogP2.18
Rot. Bonds6

About 1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide

1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 70557880) has the molecular formula C17H17ClFN3O2 and a molecular weight of 349.79 g/mol. Its IUPAC name is 1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
PubChem CID70557880
Molecular FormulaC17H17ClFN3O2
Molecular Weight349.79 g/mol
Exact Mass349.10
IUPAC Name1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
SMILESNCN(CCc1cccc(F)c1)C(=O)c1ccc(Cl)c(C(N)=O)c1
InChIInChI=1S/C17H17ClFN3O2/c18-15-5-4-12(9-14(15)16(21)23)17(24)22(10-20)7-6-11-2-1-3-13(19)8-11/h1-5,8-9H,6-7,10,20H2,(H2,21,23)
InChIKeyOLVOJHSJWNDOHB-UHFFFAOYSA-N
XLogP2.18
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N-[2-(3-fluorophenyl)ethyl]-N-propylbenzamide
CID 119325474
4-chloro-3-[(3-fluorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43738724
1-[2-(3-fluorophenyl)ethyl]-1-methylurea
CID 115168709
methyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate
CID 70560071
4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416397
3-amino-4-chloro-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 28801952
4-chloro-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051887
2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid
CID 99819195
4-bromo-3-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
CID 81294804
2-amino-3-chloro-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 115540075
2-[[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 110165390
3-chloro-N-[2-(3-fluorophenyl)ethyl]-6-hydrazinylpyridine-2-carboxamide
CID 62242329

Frequently Asked Questions

What is the IUPAC name of 1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide (CID 70557880) is 1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide is NCN(CCc1cccc(F)c1)C(=O)c1ccc(Cl)c(C(N)=O)c1.
What is the InChIKey of 1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?
The InChIKey is OLVOJHSJWNDOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2/c18-15-5-4-12(9-14(15)16(21)23)17(24)22(10-20)7-6-11-2-1-3-13(19)8-11/h1-5,8-9H,6-7,10,20H2,(H2,21,23).
What are the key properties of 1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide?
1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 349.79 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 70557880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).