[4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

C19H22N4O2 — CID 136556893

IUPAC[4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3ncccc3N)CC2)c1
InChIInChI=1S/C19H22N4O2/c1-14-5-2-6-15(13-14)18(24)22-9-4-10-23(12-11-22)19(25)17-16(20)7-3-8-21-17/h2-3,5-8,13H,4,9-12,20H2,1H3
InChIKeyXQVFVFMYFPVSBD-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.96
Rot. Bonds2

About [4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

[4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (PubChem CID 136556893) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is [4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
PubChem CID136556893
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name[4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3ncccc3N)CC2)c1
InChIInChI=1S/C19H22N4O2/c1-14-5-2-6-15(13-14)18(24)22-9-4-10-23(12-11-22)19(25)17-16(20)7-3-8-21-17/h2-3,5-8,13H,4,9-12,20H2,1H3
InChIKeyXQVFVFMYFPVSBD-UHFFFAOYSA-N
XLogP1.96
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271
(3-amino-2-pyridinyl)-(1,4-oxazepan-4-yl)methanone
CID 104742252
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
(3-amino-2-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 104740881
(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078901
(3-amino-2-pyridinyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 104742371
N-cyclopentyl-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 38217781
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (CID 136556893) is [4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCN(C(=O)c3ncccc3N)CC2)c1.
What is the InChIKey of [4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The InChIKey is XQVFVFMYFPVSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-14-5-2-6-15(13-14)18(24)22-9-4-10-23(12-11-22)19(25)17-16(20)7-3-8-21-17/h2-3,5-8,13H,4,9-12,20H2,1H3.
What are the key properties of [4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
[4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone has a molecular weight of 338.41 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 136556893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).