4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine

C12H19ClN4 — CID 145119183

IUPAC4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine
SMILESC=C1C(Cl)=C(NC2CCCNC2)C=CNN1C
InChIInChI=1S/C12H19ClN4/c1-9-12(13)11(5-7-15-17(9)2)16-10-4-3-6-14-8-10/h5,7,10,14-16H,1,3-4,6,8H2,2H3
InChIKeyGKHHSEWGWFZXGN-UHFFFAOYSA-N
MW254.76 g/mol
LogP1.26
Rot. Bonds2

About 4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine

4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine (PubChem CID 145119183) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine.

Molecular Properties

Compound Name4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine
PubChem CID145119183
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC Name4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine
SMILESC=C1C(Cl)=C(NC2CCCNC2)C=CNN1C
InChIInChI=1S/C12H19ClN4/c1-9-12(13)11(5-7-15-17(9)2)16-10-4-3-6-14-8-10/h5,7,10,14-16H,1,3-4,6,8H2,2H3
InChIKeyGKHHSEWGWFZXGN-UHFFFAOYSA-N
XLogP1.26
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine?
The IUPAC name of 4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine (CID 145119183) is 4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine.
What is the SMILES notation for 4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine?
The canonical SMILES for 4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine is C=C1C(Cl)=C(NC2CCCNC2)C=CNN1C.
What is the InChIKey of 4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine?
The InChIKey is GKHHSEWGWFZXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4/c1-9-12(13)11(5-7-15-17(9)2)16-10-4-3-6-14-8-10/h5,7,10,14-16H,1,3-4,6,8H2,2H3.
What are the key properties of 4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine?
4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine has a molecular weight of 254.76 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-3-methylidene-N-piperidin-3-yl-1H-diazepin-5-amine is sourced from PubChem (CID 145119183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).