N-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

C14H27N3O — CID 125422318

IUPACN-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESCOC1CCC(CCNC2=NCCCCN2)CC1
InChIInChI=1S/C14H27N3O/c1-18-13-6-4-12(5-7-13)8-11-17-14-15-9-2-3-10-16-14/h12-13H,2-11H2,1H3,(H2,15,16,17)
InChIKeyDIIGDHCTGITMKN-UHFFFAOYSA-N
MW253.39 g/mol
LogP1.91
Rot. Bonds4

About N-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

N-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (PubChem CID 125422318) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is N-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.

Molecular Properties

Compound NameN-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
PubChem CID125422318
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC NameN-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESCOC1CCC(CCNC2=NCCCCN2)CC1
InChIInChI=1S/C14H27N3O/c1-18-13-6-4-12(5-7-13)8-11-17-14-15-9-2-3-10-16-14/h12-13H,2-11H2,1H3,(H2,15,16,17)
InChIKeyDIIGDHCTGITMKN-UHFFFAOYSA-N
XLogP1.91
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The IUPAC name of N-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (CID 125422318) is N-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.
What is the SMILES notation for N-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The canonical SMILES for N-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is COC1CCC(CCNC2=NCCCCN2)CC1.
What is the InChIKey of N-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The InChIKey is DIIGDHCTGITMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-18-13-6-4-12(5-7-13)8-11-17-14-15-9-2-3-10-16-14/h12-13H,2-11H2,1H3,(H2,15,16,17).
What are the key properties of N-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
N-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine has a molecular weight of 253.39 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxycyclohexyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is sourced from PubChem (CID 125422318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).