N-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide

C19H25N5O — CID 129398450

IUPACN-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide
SMILESC[C@H](Nc1ccc(NC(=O)N2CCCCCC2)cc1)c1cnccn1
InChIInChI=1S/C19H25N5O/c1-15(18-14-20-10-11-21-18)22-16-6-8-17(9-7-16)23-19(25)24-12-4-2-3-5-13-24/h6-11,14-15,22H,2-5,12-13H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyBOFJMOWBTIQIIZ-HNNXBMFYSA-N
MW339.44 g/mol
LogP4.06
Rot. Bonds4

About N-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide

N-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide (PubChem CID 129398450) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide
PubChem CID129398450
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC NameN-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide
SMILESC[C@H](Nc1ccc(NC(=O)N2CCCCCC2)cc1)c1cnccn1
InChIInChI=1S/C19H25N5O/c1-15(18-14-20-10-11-21-18)22-16-6-8-17(9-7-16)23-19(25)24-12-4-2-3-5-13-24/h6-11,14-15,22H,2-5,12-13H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyBOFJMOWBTIQIIZ-HNNXBMFYSA-N
XLogP4.06
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-pyrazin-2-ylethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 112551234
N-pyrazin-2-ylazepane-1-carboxamide
CID 110492146
N-pyrazin-2-ylpyrrolidine-1-carboxamide
CID 110492109
N-[4-[1-(methylamino)ethyl]phenyl]pyrrolidine-1-carboxamide
CID 61339985
N-(1-pyridin-2-ylethyl)piperidine-1-carboxamide
CID 113221669
N-quinoxalin-6-ylpiperidine-1-carboxamide
CID 798080
N-(4-chlorophenyl)-4-(pyrazine-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813242
N-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxamide
CID 115778116
N-[4-[4-[(1R)-1-aminoethyl]phenyl]phenyl]pyrrolidine-1-carboxamide
CID 172895010
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidine-5-carboxylic acid
CID 134177592
N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide
CID 108991070

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide?
The IUPAC name of N-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide (CID 129398450) is N-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide is C[C@H](Nc1ccc(NC(=O)N2CCCCCC2)cc1)c1cnccn1.
What is the InChIKey of N-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide?
The InChIKey is BOFJMOWBTIQIIZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-15(18-14-20-10-11-21-18)22-16-6-8-17(9-7-16)23-19(25)24-12-4-2-3-5-13-24/h6-11,14-15,22H,2-5,12-13H2,1H3,(H,23,25)/t15-/m0/s1.
What are the key properties of N-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide?
N-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S)-1-pyrazin-2-ylethyl]amino]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 129398450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).