N-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid

C24H40N4O5 — CID 154907167

IUPACN-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid
SMILESCN1CCCN(CC(=O)NCC(c2ccccc2)N2CCCCCC2)CC1.O=CO.O=CO
InChIInChI=1S/C22H36N4O.2CH2O2/c1-24-12-9-13-25(17-16-24)19-22(27)23-18-21(20-10-5-4-6-11-20)26-14-7-2-3-8-15-26;2*2-1-3/h4-6,10-11,21H,2-3,7-9,12-19H2,1H3,(H,23,27);2*1H,(H,2,3)
InChIKeyDJIPCFSIYXGBLB-UHFFFAOYSA-N
MW464.61 g/mol
LogP1.76
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid

N-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid (PubChem CID 154907167) has the molecular formula C24H40N4O5 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid
PubChem CID154907167
Molecular FormulaC24H40N4O5
Molecular Weight464.61 g/mol
Exact Mass464.30
IUPAC NameN-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid
SMILESCN1CCCN(CC(=O)NCC(c2ccccc2)N2CCCCCC2)CC1.O=CO.O=CO
InChIInChI=1S/C22H36N4O.2CH2O2/c1-24-12-9-13-25(17-16-24)19-22(27)23-18-21(20-10-5-4-6-11-20)26-14-7-2-3-8-15-26;2*2-1-3/h4-6,10-11,21H,2-3,7-9,12-19H2,1H3,(H,23,27);2*1H,(H,2,3)
InChIKeyDJIPCFSIYXGBLB-UHFFFAOYSA-N
XLogP1.76
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(azepan-1-yl)-2-phenylethyl]-2-morpholin-4-ylacetamide
CID 118792707
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CID 61249970
2-(4-benzylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43061248
N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]pentanamide
CID 112503144
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide
CID 34952082
3-acetamido-N-(2-phenyl-2-piperidin-1-ylethyl)propanamide
CID 110355080
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-phenylacetamide
CID 43843128
2-(2-methylphenyl)sulfanyl-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide
CID 125175442
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]propanamide
CID 8798720
2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide
CID 99932037
2-(2-oxo-3-propylbenzimidazol-1-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 46603243
N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 124860560

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid?
The IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid (CID 154907167) is N-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid?
The canonical SMILES for N-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid is CN1CCCN(CC(=O)NCC(c2ccccc2)N2CCCCCC2)CC1.O=CO.O=CO.
What is the InChIKey of N-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid?
The InChIKey is DJIPCFSIYXGBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O.2CH2O2/c1-24-12-9-13-25(17-16-24)19-22(27)23-18-21(20-10-5-4-6-11-20)26-14-7-2-3-8-15-26;2*2-1-3/h4-6,10-11,21H,2-3,7-9,12-19H2,1H3,(H,23,27);2*1H,(H,2,3).
What are the key properties of N-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid?
N-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid has a molecular weight of 464.61 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-phenylethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;formic acid is sourced from PubChem (CID 154907167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).