N-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide

C37H46N4O4 — CID 102020658

IUPACN-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CC2CN(C(=O)COCc3ccccc3)CCCN2C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C37H46N4O4/c1-2-35(42)41(32-17-10-5-11-18-32)33-19-23-38(24-20-33)26-34-27-39(37(44)29-45-28-31-15-8-4-9-16-31)21-12-22-40(34)36(43)25-30-13-6-3-7-14-30/h3-11,13-18,33-34H,2,12,19-29H2,1H3
InChIKeyKNUJFLKSQYKULW-UHFFFAOYSA-N
MW610.80 g/mol
LogP4.78
Rot. Bonds11

About N-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide

N-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide (PubChem CID 102020658) has the molecular formula C37H46N4O4 and a molecular weight of 610.80 g/mol. Its IUPAC name is N-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide
PubChem CID102020658
Molecular FormulaC37H46N4O4
Molecular Weight610.80 g/mol
Exact Mass610.35
IUPAC NameN-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CC2CN(C(=O)COCc3ccccc3)CCCN2C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C37H46N4O4/c1-2-35(42)41(32-17-10-5-11-18-32)33-19-23-38(24-20-33)26-34-27-39(37(44)29-45-28-31-15-8-4-9-16-31)21-12-22-40(34)36(43)25-30-13-6-3-7-14-30/h3-11,13-18,33-34H,2,12,19-29H2,1H3
InChIKeyKNUJFLKSQYKULW-UHFFFAOYSA-N
XLogP4.78
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.80
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylmethoxy-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 94819194
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 128989732
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
2-oxo-2-phenylmethoxyacetic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 155024434
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
N-(1-butylpiperidin-4-yl)-N-phenylpropanamide
CID 91753688
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide sulfate
CID 53341505
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 119396607
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxyethanone
CID 43416001
1,1-diethoxyethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 166758697

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide?
The IUPAC name of N-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide (CID 102020658) is N-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide?
The canonical SMILES for N-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide is CCC(=O)N(c1ccccc1)C1CCN(CC2CN(C(=O)COCc3ccccc3)CCCN2C(=O)Cc2ccccc2)CC1.
What is the InChIKey of N-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide?
The InChIKey is KNUJFLKSQYKULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O4/c1-2-35(42)41(32-17-10-5-11-18-32)33-19-23-38(24-20-33)26-34-27-39(37(44)29-45-28-31-15-8-4-9-16-31)21-12-22-40(34)36(43)25-30-13-6-3-7-14-30/h3-11,13-18,33-34H,2,12,19-29H2,1H3.
What are the key properties of N-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide?
N-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide has a molecular weight of 610.80 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 102020658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).