N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide

C33H45N5O3 — CID 57116362

IUPACN-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
SMILESCCOc1ccccc1CNC(=O)C(NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C33H45N5O3/c1-3-41-30-14-8-5-11-25(30)21-35-33(40)32(24(2)28-22-34-29-13-7-6-12-27(28)29)36-31(39)23-37-19-15-26(16-20-37)38-17-9-4-10-18-38/h5-8,11-14,22,24,26,32,34H,3-4,9-10,15-21,23H2,1-2H3,(H,35,40)(H,36,39)
InChIKeyXHNZMGCPZRTBQG-UHFFFAOYSA-N
MW559.76 g/mol
LogP4.42
Rot. Bonds11

About N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide

N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide (PubChem CID 57116362) has the molecular formula C33H45N5O3 and a molecular weight of 559.76 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
PubChem CID57116362
Molecular FormulaC33H45N5O3
Molecular Weight559.76 g/mol
Exact Mass559.35
IUPAC NameN-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
SMILESCCOc1ccccc1CNC(=O)C(NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C33H45N5O3/c1-3-41-30-14-8-5-11-25(30)21-35-33(40)32(24(2)28-22-34-29-13-7-6-12-27(28)29)36-31(39)23-37-19-15-26(16-20-37)38-17-9-4-10-18-38/h5-8,11-14,22,24,26,32,34H,3-4,9-10,15-21,23H2,1-2H3,(H,35,40)(H,36,39)
InChIKeyXHNZMGCPZRTBQG-UHFFFAOYSA-N
XLogP4.42
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.76
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(2-ethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide
CID 57008394
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
CID 57173082
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide
CID 57214245
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 19074790
N-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propanamide
CID 67700597
N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride
CID 70198634
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19417974
4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 58723544
N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19074687
3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide
CID 19074829
1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride
CID 163326473
N-[(2-methoxyphenyl)methyl]-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetamide
CID 91840853

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide (CID 57116362) is N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide is CCOc1ccccc1CNC(=O)C(NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide?
The InChIKey is XHNZMGCPZRTBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O3/c1-3-41-30-14-8-5-11-25(30)21-35-33(40)32(24(2)28-22-34-29-13-7-6-12-27(28)29)36-31(39)23-37-19-15-26(16-20-37)38-17-9-4-10-18-38/h5-8,11-14,22,24,26,32,34H,3-4,9-10,15-21,23H2,1-2H3,(H,35,40)(H,36,39).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide?
N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide has a molecular weight of 559.76 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide is sourced from PubChem (CID 57116362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).