N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide

C22H27BrN4O2 — CID 55845967

IUPACN-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C22H27BrN4O2/c23-19-8-6-18(7-9-19)22(29)24-12-11-21(28)26-16-17-5-10-20(25-15-17)27-13-3-1-2-4-14-27/h5-10,15H,1-4,11-14,16H2,(H,24,29)(H,26,28)
InChIKeyTVKQMJSFMAXBMV-UHFFFAOYSA-N
MW459.39 g/mol
LogP3.66
Rot. Bonds7

About N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide

N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide (PubChem CID 55845967) has the molecular formula C22H27BrN4O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide
PubChem CID55845967
Molecular FormulaC22H27BrN4O2
Molecular Weight459.39 g/mol
Exact Mass458.13
IUPAC NameN-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C22H27BrN4O2/c23-19-8-6-18(7-9-19)22(29)24-12-11-21(28)26-16-17-5-10-20(25-15-17)27-13-3-1-2-4-14-27/h5-10,15H,1-4,11-14,16H2,(H,24,29)(H,26,28)
InChIKeyTVKQMJSFMAXBMV-UHFFFAOYSA-N
XLogP3.66
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]propyl]thiophene-3-carboxamide
CID 37482217
4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide
CID 37482931
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-ethylbenzamide
CID 71842562
4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide
CID 41311410
4-ethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528026
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide
CID 71842550
4-(4-fluorophenyl)-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 37483127
4-amino-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide;dihydrochloride
CID 119399617
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide
CID 53149087
4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide
CID 60544339
4-pyrazol-1-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528681
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide?
The IUPAC name of N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide (CID 55845967) is N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide.
What is the SMILES notation for N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide?
The canonical SMILES for N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide is O=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide?
The InChIKey is TVKQMJSFMAXBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O2/c23-19-8-6-18(7-9-19)22(29)24-12-11-21(28)26-16-17-5-10-20(25-15-17)27-13-3-1-2-4-14-27/h5-10,15H,1-4,11-14,16H2,(H,24,29)(H,26,28).
What are the key properties of N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide?
N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide has a molecular weight of 459.39 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide is sourced from PubChem (CID 55845967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).