1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine

C18H29N5 — CID 134503125

IUPAC1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine
SMILESCN(CCN1CCCC2=CCCC(N)C=C21)CCn1ccnc1
InChIInChI=1S/C18H29N5/c1-21(10-12-22-9-7-20-15-22)11-13-23-8-3-5-16-4-2-6-17(19)14-18(16)23/h4,7,9,14-15,17H,2-3,5-6,8,10-13,19H2,1H3
InChIKeyBGFCLWVUFUYBIL-UHFFFAOYSA-N
MW315.47 g/mol
LogP1.84
Rot. Bonds6

About 1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine

1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine (PubChem CID 134503125) has the molecular formula C18H29N5 and a molecular weight of 315.47 g/mol. Its IUPAC name is 1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine.

Molecular Properties

Compound Name1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine
PubChem CID134503125
Molecular FormulaC18H29N5
Molecular Weight315.47 g/mol
Exact Mass315.24
IUPAC Name1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine
SMILESCN(CCN1CCCC2=CCCC(N)C=C21)CCn1ccnc1
InChIInChI=1S/C18H29N5/c1-21(10-12-22-9-7-20-15-22)11-13-23-8-3-5-16-4-2-6-17(19)14-18(16)23/h4,7,9,14-15,17H,2-3,5-6,8,10-13,19H2,1H3
InChIKeyBGFCLWVUFUYBIL-UHFFFAOYSA-N
XLogP1.84
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine?
The IUPAC name of 1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine (CID 134503125) is 1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine.
What is the SMILES notation for 1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine?
The canonical SMILES for 1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine is CN(CCN1CCCC2=CCCC(N)C=C21)CCn1ccnc1.
What is the InChIKey of 1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine?
The InChIKey is BGFCLWVUFUYBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5/c1-21(10-12-22-9-7-20-15-22)11-13-23-8-3-5-16-4-2-6-17(19)14-18(16)23/h4,7,9,14-15,17H,2-3,5-6,8,10-13,19H2,1H3.
What are the key properties of 1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine?
1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine has a molecular weight of 315.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine is sourced from PubChem (CID 134503125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).