N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide

C21H27N3O3 — CID 49086013

IUPACN-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide
SMILESO=C(CNC(=O)c1ccoc1)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C21H27N3O3/c25-20(14-23-21(26)19-8-11-27-16-19)22-13-17-6-5-7-18(12-17)15-24-9-3-1-2-4-10-24/h5-8,11-12,16H,1-4,9-10,13-15H2,(H,22,25)(H,23,26)
InChIKeyCEGXCTMAYNZFDU-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.70
Rot. Bonds7

About N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide

N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide (PubChem CID 49086013) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide
PubChem CID49086013
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide
SMILESO=C(CNC(=O)c1ccoc1)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C21H27N3O3/c25-20(14-23-21(26)19-8-11-27-16-19)22-13-17-6-5-7-18(12-17)15-24-9-3-1-2-4-10-24/h5-8,11-12,16H,1-4,9-10,13-15H2,(H,22,25)(H,23,26)
InChIKeyCEGXCTMAYNZFDU-UHFFFAOYSA-N
XLogP2.70
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 24532506
3,4-dimethyl-N-[2-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 60571005
N-[2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide
CID 55843018
3-[(furan-3-carbonylamino)methyl]benzoic acid
CID 60894235
2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119847246
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide
CID 60604979
4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 91780010
3-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-2-carboxamide
CID 47026736
N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 47093414
3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099347
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
2,4-dichloro-N-[2-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 60571030

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide?
The IUPAC name of N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide (CID 49086013) is N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide.
What is the SMILES notation for N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide?
The canonical SMILES for N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide is O=C(CNC(=O)c1ccoc1)NCc1cccc(CN2CCCCCC2)c1.
What is the InChIKey of N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide?
The InChIKey is CEGXCTMAYNZFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c25-20(14-23-21(26)19-8-11-27-16-19)22-13-17-6-5-7-18(12-17)15-24-9-3-1-2-4-10-24/h5-8,11-12,16H,1-4,9-10,13-15H2,(H,22,25)(H,23,26).
What are the key properties of N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide?
N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide is sourced from PubChem (CID 49086013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).