1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride

C29H40ClN3O3 — CID 25176175

IUPAC1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride
SMILESCOCCCCn1c(C(=O)N(C(C)C)[C@@H]2CCCNC2)c(OCc2ccccc2)c2ccccc21.Cl
InChIInChI=1S/C29H39N3O3.ClH/c1-22(2)32(24-14-11-17-30-20-24)29(33)27-28(35-21-23-12-5-4-6-13-23)25-15-7-8-16-26(25)31(27)18-9-10-19-34-3;/h4-8,12-13,15-16,22,24,30H,9-11,14,17-21H2,1-3H3;1H/t24-;/m1./s1
InChIKeyAWLSVZXVVVRZMF-GJFSDDNBSA-N
MW514.11 g/mol
LogP5.67
Rot. Bonds11

About 1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride

1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride (PubChem CID 25176175) has the molecular formula C29H40ClN3O3 and a molecular weight of 514.11 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride
PubChem CID25176175
Molecular FormulaC29H40ClN3O3
Molecular Weight514.11 g/mol
Exact Mass513.28
IUPAC Name1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride
SMILESCOCCCCn1c(C(=O)N(C(C)C)[C@@H]2CCCNC2)c(OCc2ccccc2)c2ccccc21.Cl
InChIInChI=1S/C29H39N3O3.ClH/c1-22(2)32(24-14-11-17-30-20-24)29(33)27-28(35-21-23-12-5-4-6-13-23)25-15-7-8-16-26(25)31(27)18-9-10-19-34-3;/h4-8,12-13,15-16,22,24,30H,9-11,14,17-21H2,1-3H3;1H/t24-;/m1./s1
InChIKeyAWLSVZXVVVRZMF-GJFSDDNBSA-N
XLogP5.67
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.11
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-3-propoxyindole-2-carboxamide;propane
CID 143750165
3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide
CID 143750242
3-(3-methoxypropoxy)-4-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59224193
benzyl N-[(3R)-piperidin-3-yl]-N-propan-2-ylcarbamate
CID 66569385
5-(3-methoxypropoxy)-2-phenyl-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxybenzamide;hydrochloride
CID 68662611
4-methoxy-3-(3-methoxypropoxy)-N-[(3S)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24998743
4-hydroxy-3-(4-methoxybutyl)-N-piperidin-3-yl-N-propan-2-ylbenzamide
CID 143814264
N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride
CID 25115977
4-cyclohexyloxy-3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59223919
ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid
CID 143750240
8-fluoro-4-(3-methoxypropoxy)-6-methyl-N-piperidin-3-yl-N-propan-2-ylquinoline-2-carboxamide;dihydrochloride
CID 139582045
(3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride
CID 67320540

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride?
The IUPAC name of 1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride (CID 25176175) is 1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride?
The canonical SMILES for 1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride is COCCCCn1c(C(=O)N(C(C)C)[C@@H]2CCCNC2)c(OCc2ccccc2)c2ccccc21.Cl.
What is the InChIKey of 1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride?
The InChIKey is AWLSVZXVVVRZMF-GJFSDDNBSA-N. The full InChI is InChI=1S/C29H39N3O3.ClH/c1-22(2)32(24-14-11-17-30-20-24)29(33)27-28(35-21-23-12-5-4-6-13-23)25-15-7-8-16-26(25)31(27)18-9-10-19-34-3;/h4-8,12-13,15-16,22,24,30H,9-11,14,17-21H2,1-3H3;1H/t24-;/m1./s1.
What are the key properties of 1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride?
1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride has a molecular weight of 514.11 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 25176175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).