[5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C14H21ClN4O2 — CID 107226292

IUPAC[5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCNc1cc(C(=O)N2CCCN(CCO)CC2)c(Cl)cn1
InChIInChI=1S/C14H21ClN4O2/c1-16-13-9-11(12(15)10-17-13)14(21)19-4-2-3-18(5-6-19)7-8-20/h9-10,20H,2-8H2,1H3,(H,16,17)
InChIKeyPTJXLIPBRVUYGV-UHFFFAOYSA-N
MW312.80 g/mol
LogP0.92
Rot. Bonds4

About [5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

[5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107226292) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is [5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107226292
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name[5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCNc1cc(C(=O)N2CCCN(CCO)CC2)c(Cl)cn1
InChIInChI=1S/C14H21ClN4O2/c1-16-13-9-11(12(15)10-17-13)14(21)19-4-2-3-18(5-6-19)7-8-20/h9-10,20H,2-8H2,1H3,(H,16,17)
InChIKeyPTJXLIPBRVUYGV-UHFFFAOYSA-N
XLogP0.92
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 66483588
[5-chloro-2-(methylamino)-4-pyridinyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 114922349
[5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone
CID 114923746
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226673
(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-chloro-2-(methylamino)-4-pyridinyl]methanone
CID 114924253
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[6-(methylamino)-2-pyridinyl]methanone
CID 107226312
(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308214
[5-chloro-2-(methylamino)-4-pyridinyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 114923470
[5-chloro-2-(methylamino)-4-pyridinyl]-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
CID 114923448
[5-chloro-2-(methylamino)-4-pyridinyl]-(3-propoxypiperidin-1-yl)methanone
CID 114923201
(2-chloro-5-hydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 106501434

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 107226292) is [5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is CNc1cc(C(=O)N2CCCN(CCO)CC2)c(Cl)cn1.
What is the InChIKey of [5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PTJXLIPBRVUYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-16-13-9-11(12(15)10-17-13)14(21)19-4-2-3-18(5-6-19)7-8-20/h9-10,20H,2-8H2,1H3,(H,16,17).
What are the key properties of [5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
[5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 312.80 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107226292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).