1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide

C28H46N4O3 — CID 71124615

IUPAC1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide
SMILESCC(=O)N1CCCC(C(=O)NCC2CN(C(C)c3ccc(OCCCCN(C)C)c(C)c3C)C2)C1
InChIInChI=1S/C28H46N4O3/c1-20-21(2)27(35-15-8-7-13-30(5)6)12-11-26(20)22(3)32-17-24(18-32)16-29-28(34)25-10-9-14-31(19-25)23(4)33/h11-12,22,24-25H,7-10,13-19H2,1-6H3,(H,29,34)
InChIKeyDTFBKCXUDDOSKU-UHFFFAOYSA-N
MW486.70 g/mol
LogP3.39
Rot. Bonds11

About 1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide

1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 71124615) has the molecular formula C28H46N4O3 and a molecular weight of 486.70 g/mol. Its IUPAC name is 1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide
PubChem CID71124615
Molecular FormulaC28H46N4O3
Molecular Weight486.70 g/mol
Exact Mass486.36
IUPAC Name1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide
SMILESCC(=O)N1CCCC(C(=O)NCC2CN(C(C)c3ccc(OCCCCN(C)C)c(C)c3C)C2)C1
InChIInChI=1S/C28H46N4O3/c1-20-21(2)27(35-15-8-7-13-30(5)6)12-11-26(20)22(3)32-17-24(18-32)16-29-28(34)25-10-9-14-31(19-25)23(4)33/h11-12,22,24-25H,7-10,13-19H2,1-6H3,(H,29,34)
InChIKeyDTFBKCXUDDOSKU-UHFFFAOYSA-N
XLogP3.39
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.70
LogP ≤ 53.39
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

N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide
CID 71124750
N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide
CID 143623007
1-acetyl-N-[3-(dimethylamino)propyl]piperidine-3-carboxamide
CID 110686073
N-[1-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperidin-4-yl]cycloheptanecarboxamide
CID 71124949
3-N-[3-(2-ethoxyphenyl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 74240152
2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide
CID 143622611
3-N-[(3-hydroxycyclobutyl)methyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 66004333
1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide
CID 176701492
(3R)-1-acetyl-N-(2-phenylmethoxyethyl)piperidine-3-carboxamide
CID 97197580
(3R)-1-acetyl-N-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 52512867
N-(cyclopropylmethyl)-1-[2-(methylamino)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119724080
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide (CID 71124615) is 1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide is CC(=O)N1CCCC(C(=O)NCC2CN(C(C)c3ccc(OCCCCN(C)C)c(C)c3C)C2)C1.
What is the InChIKey of 1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide?
The InChIKey is DTFBKCXUDDOSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O3/c1-20-21(2)27(35-15-8-7-13-30(5)6)12-11-26(20)22(3)32-17-24(18-32)16-29-28(34)25-10-9-14-31(19-25)23(4)33/h11-12,22,24-25H,7-10,13-19H2,1-6H3,(H,29,34).
What are the key properties of 1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide?
1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 486.70 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 71124615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).