N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide

C22H39N5O2 — CID 145047840

IUPACN-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide
SMILESCCC(=O)N(CC1CCOCC1)C1CCC(c2[nH]ncc2CN(C)CCN)CC1
InChIInChI=1S/C22H39N5O2/c1-3-21(28)27(15-17-8-12-29-13-9-17)20-6-4-18(5-7-20)22-19(14-24-25-22)16-26(2)11-10-23/h14,17-18,20H,3-13,15-16,23H2,1-2H3,(H,24,25)
InChIKeyWRAKRSVLENRCNU-UHFFFAOYSA-N
MW405.59 g/mol
LogP2.49
Rot. Bonds9

About N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide

N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide (PubChem CID 145047840) has the molecular formula C22H39N5O2 and a molecular weight of 405.59 g/mol. Its IUPAC name is N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide.

Molecular Properties

Compound NameN-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide
PubChem CID145047840
Molecular FormulaC22H39N5O2
Molecular Weight405.59 g/mol
Exact Mass405.31
IUPAC NameN-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide
SMILESCCC(=O)N(CC1CCOCC1)C1CCC(c2[nH]ncc2CN(C)CCN)CC1
InChIInChI=1S/C22H39N5O2/c1-3-21(28)27(15-17-8-12-29-13-9-17)20-6-4-18(5-7-20)22-19(14-24-25-22)16-26(2)11-10-23/h14,17-18,20H,3-13,15-16,23H2,1-2H3,(H,24,25)
InChIKeyWRAKRSVLENRCNU-UHFFFAOYSA-N
XLogP2.49
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide?
The IUPAC name of N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide (CID 145047840) is N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide.
What is the SMILES notation for N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide?
The canonical SMILES for N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide is CCC(=O)N(CC1CCOCC1)C1CCC(c2[nH]ncc2CN(C)CCN)CC1.
What is the InChIKey of N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide?
The InChIKey is WRAKRSVLENRCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2/c1-3-21(28)27(15-17-8-12-29-13-9-17)20-6-4-18(5-7-20)22-19(14-24-25-22)16-26(2)11-10-23/h14,17-18,20H,3-13,15-16,23H2,1-2H3,(H,24,25).
What are the key properties of N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide?
N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 405.59 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 145047840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).