N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine

C29H58N6O2 — CID 140515824

IUPACN-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine
SMILESCCN(CC)CCN1CCN(CCOC2CCC(NC3NCC(C4CCC(OC)CC4)CN3)CC2)CC1
InChIInChI=1S/C29H58N6O2/c1-4-33(5-2)14-15-34-16-18-35(19-17-34)20-21-37-28-12-8-26(9-13-28)32-29-30-22-25(23-31-29)24-6-10-27(36-3)11-7-24/h24-32H,4-23H2,1-3H3
InChIKeyRZGZMJDQIMCJCY-UHFFFAOYSA-N
MW522.82 g/mol
LogP2.16
Rot. Bonds13

About N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine

N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine (PubChem CID 140515824) has the molecular formula C29H58N6O2 and a molecular weight of 522.82 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine.

Molecular Properties

Compound NameN-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine
PubChem CID140515824
Molecular FormulaC29H58N6O2
Molecular Weight522.82 g/mol
Exact Mass522.46
IUPAC NameN-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine
SMILESCCN(CC)CCN1CCN(CCOC2CCC(NC3NCC(C4CCC(OC)CC4)CN3)CC2)CC1
InChIInChI=1S/C29H58N6O2/c1-4-33(5-2)14-15-34-16-18-35(19-17-34)20-21-37-28-12-8-26(9-13-28)32-29-30-22-25(23-31-29)24-6-10-27(36-3)11-7-24/h24-32H,4-23H2,1-3H3
InChIKeyRZGZMJDQIMCJCY-UHFFFAOYSA-N
XLogP2.16
TPSA64.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.82
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine?
The IUPAC name of N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine (CID 140515824) is N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine.
What is the SMILES notation for N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine?
The canonical SMILES for N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine is CCN(CC)CCN1CCN(CCOC2CCC(NC3NCC(C4CCC(OC)CC4)CN3)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine?
The InChIKey is RZGZMJDQIMCJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58N6O2/c1-4-33(5-2)14-15-34-16-18-35(19-17-34)20-21-37-28-12-8-26(9-13-28)32-29-30-22-25(23-31-29)24-6-10-27(36-3)11-7-24/h24-32H,4-23H2,1-3H3.
What are the key properties of N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine?
N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine has a molecular weight of 522.82 g/mol, XLogP of 2.16, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine is sourced from PubChem (CID 140515824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).