N-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide

C18H18ClN3O2 — CID 102328619

IUPACN-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide
SMILESNCc1cccc(CNC(=O)CCc2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C18H18ClN3O2/c19-14-4-5-16-15(9-14)22-18(24-16)7-6-17(23)21-11-13-3-1-2-12(8-13)10-20/h1-5,8-9H,6-7,10-11,20H2,(H,21,23)
InChIKeyGESMFOXUHAHMPV-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.19
Rot. Bonds6

About N-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide

N-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide (PubChem CID 102328619) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide
PubChem CID102328619
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide
SMILESNCc1cccc(CNC(=O)CCc2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C18H18ClN3O2/c19-14-4-5-16-15(9-14)22-18(24-16)7-6-17(23)21-11-13-3-1-2-12(8-13)10-20/h1-5,8-9H,6-7,10-11,20H2,(H,21,23)
InChIKeyGESMFOXUHAHMPV-UHFFFAOYSA-N
XLogP3.19
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide
CID 15513408
3-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 9427574
3-amino-N-[[3-(aminomethyl)phenyl]methyl]propanamide;dihydrochloride
CID 138011978
4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid
CID 28930919
N-[(3-chlorophenyl)methyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16591216
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-(3-chlorophenyl)acetamide
CID 110711846
1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901405
5-chloro-2-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 827452
3-(2-aminophenyl)-N-[(3-chlorophenyl)methyl]propanamide
CID 107272767
N-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-phenylpropanamide
CID 4649343
N-(2-aminoethyl)-3-(3-chlorophenyl)propanamide
CID 94684838
3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide
CID 59153726

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide (CID 102328619) is N-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide is NCc1cccc(CNC(=O)CCc2nc3cc(Cl)ccc3o2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide?
The InChIKey is GESMFOXUHAHMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c19-14-4-5-16-15(9-14)22-18(24-16)7-6-17(23)21-11-13-3-1-2-12(8-13)10-20/h1-5,8-9H,6-7,10-11,20H2,(H,21,23).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide?
N-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide has a molecular weight of 343.81 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide is sourced from PubChem (CID 102328619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).