N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide

C25H40N2O3 — CID 100716765

IUPACN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
SMILESCCCOC1(C(=O)Nc2ccc(OCCN3CCCCCC3)cc2)CCC(C)CC1
InChIInChI=1S/C25H40N2O3/c1-3-19-30-25(14-12-21(2)13-15-25)24(28)26-22-8-10-23(11-9-22)29-20-18-27-16-6-4-5-7-17-27/h8-11,21H,3-7,12-20H2,1-2H3,(H,26,28)
InChIKeyJCXAVRULRCZROO-UHFFFAOYSA-N
MW416.61 g/mol
LogP5.26
Rot. Bonds9

About N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide

N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide (PubChem CID 100716765) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
PubChem CID100716765
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC NameN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
SMILESCCCOC1(C(=O)Nc2ccc(OCCN3CCCCCC3)cc2)CCC(C)CC1
InChIInChI=1S/C25H40N2O3/c1-3-19-30-25(14-12-21(2)13-15-25)24(28)26-22-8-10-23(11-9-22)29-20-18-27-16-6-4-5-7-17-27/h8-11,21H,3-7,12-20H2,1-2H3,(H,26,28)
InChIKeyJCXAVRULRCZROO-UHFFFAOYSA-N
XLogP5.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethoxy-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexane-1-carboxamide
CID 100734194
4-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-propoxycyclohexane-1-carboxamide
CID 133246433
N-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-1-propoxycyclopentane-1-carboxamide
CID 133246343
1-ethoxy-N-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]cyclohexane-1-carboxamide
CID 100730558
trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100715354
1-ethoxy-N-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide
CID 100730573
trans-(1R,3S)-1-methoxy-3-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclohexane-1-carboxamide
CID 100706271
1-methoxy-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100702903
1-methyl-N-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]cyclopentane-1-carboxamide
CID 100691827
1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide
CID 100734391
1-ethoxy-4-methyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide
CID 125060354
cis-(1S,3S)-3-methyl-1-propoxy-N-(4-propoxyphenyl)cyclohexane-1-carboxamide
CID 100714327

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide?
The IUPAC name of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide (CID 100716765) is N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide is CCCOC1(C(=O)Nc2ccc(OCCN3CCCCCC3)cc2)CCC(C)CC1.
What is the InChIKey of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide?
The InChIKey is JCXAVRULRCZROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-3-19-30-25(14-12-21(2)13-15-25)24(28)26-22-8-10-23(11-9-22)29-20-18-27-16-6-4-5-7-17-27/h8-11,21H,3-7,12-20H2,1-2H3,(H,26,28).
What are the key properties of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide?
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide has a molecular weight of 416.61 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 100716765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).