N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide

C25H40N4O3 — CID 45360401

IUPACN-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCN1CCC(N2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)C2)CC1
InChIInChI=1S/C25H40N4O3/c1-27-15-10-21(11-16-27)29-14-4-5-24(30)23(19-29)26-25(31)20-6-8-22(9-7-20)32-18-17-28-12-2-3-13-28/h6-9,21,23-24,30H,2-5,10-19H2,1H3,(H,26,31)/t23-,24-/m1/s1
InChIKeyGCRKSKIBCVXXQW-DNQXCXABSA-N
MW444.62 g/mol
LogP1.81
Rot. Bonds7

About N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide

N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide (PubChem CID 45360401) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
PubChem CID45360401
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC NameN-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCN1CCC(N2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)C2)CC1
InChIInChI=1S/C25H40N4O3/c1-27-15-10-21(11-16-27)29-14-4-5-24(30)23(19-29)26-25(31)20-6-8-22(9-7-20)32-18-17-28-12-2-3-13-28/h6-9,21,23-24,30H,2-5,10-19H2,1H3,(H,26,31)/t23-,24-/m1/s1
InChIKeyGCRKSKIBCVXXQW-DNQXCXABSA-N
XLogP1.81
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 74505316
N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide
CID 26742217
N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide
CID 26742120
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110145734
4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid
CID 26742263
N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154641
N-benzyl-4-hydroxy-3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]azepane-1-carboxamide
CID 74505305
4-(2-pyrrolidin-1-ylethoxy)benzohydrazide
CID 63570602
N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 163125745
4-[2-(4-methylazepan-1-yl)ethoxy]benzohydrazide
CID 63625792
N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
CID 10836395
N-[(3R)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-methylsulfanylbenzamide
CID 26409604

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The IUPAC name of N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide (CID 45360401) is N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide.
What is the SMILES notation for N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The canonical SMILES for N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide is CN1CCC(N2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)C2)CC1.
What is the InChIKey of N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The InChIKey is GCRKSKIBCVXXQW-DNQXCXABSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-27-15-10-21(11-16-27)29-14-4-5-24(30)23(19-29)26-25(31)20-6-8-22(9-7-20)32-18-17-28-12-2-3-13-28/h6-9,21,23-24,30H,2-5,10-19H2,1H3,(H,26,31)/t23-,24-/m1/s1.
What are the key properties of N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide has a molecular weight of 444.62 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide is sourced from PubChem (CID 45360401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).