N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide

C26H40N4O3 — CID 55634289

IUPACN,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)C2CCN(C(=O)CCc3ccccc3)CC2)CC1
InChIInChI=1S/C26H40N4O3/c1-3-28(4-2)25(32)21-27-15-8-16-30(20-19-27)26(33)23-13-17-29(18-14-23)24(31)12-11-22-9-6-5-7-10-22/h5-7,9-10,23H,3-4,8,11-21H2,1-2H3
InChIKeyGHCQHNAUMUFXPP-UHFFFAOYSA-N
MW456.63 g/mol
LogP2.26
Rot. Bonds8

About N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide

N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 55634289) has the molecular formula C26H40N4O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide
PubChem CID55634289
Molecular FormulaC26H40N4O3
Molecular Weight456.63 g/mol
Exact Mass456.31
IUPAC NameN,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)C2CCN(C(=O)CCc3ccccc3)CC2)CC1
InChIInChI=1S/C26H40N4O3/c1-3-28(4-2)25(32)21-27-15-8-16-30(20-19-27)26(33)23-13-17-29(18-14-23)24(31)12-11-22-9-6-5-7-10-22/h5-7,9-10,23H,3-4,8,11-21H2,1-2H3
InChIKeyGHCQHNAUMUFXPP-UHFFFAOYSA-N
XLogP2.26
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-[4-[1-(furan-2-carbonyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 55603086
3-cyclohexyl-1-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
CID 55916326
1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 56544721
N-cyclohexyl-4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazine-1-carboxamide
CID 55634615
1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119487743
N,N-diethyl-2-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 55642349
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
2-[4-(2-amino-3-phenylpropanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 119844043
2-[4-[1-(4-bromobenzoyl)piperidine-4-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 42123655
N,N-diethyl-2-[4-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperazin-1-yl]acetamide
CID 55447120
1-[4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 55845373
1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 55856431

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide (CID 55634289) is N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide is CCN(CC)C(=O)CN1CCCN(C(=O)C2CCN(C(=O)CCc3ccccc3)CC2)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is GHCQHNAUMUFXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O3/c1-3-28(4-2)25(32)21-27-15-8-16-30(20-19-27)26(33)23-13-17-29(18-14-23)24(31)12-11-22-9-6-5-7-10-22/h5-7,9-10,23H,3-4,8,11-21H2,1-2H3.
What are the key properties of N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 456.63 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55634289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).