N-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide

C26H40N4O3 — CID 170572564

IUPACN-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide
SMILESCN1CCC(CC2CCN(c3cccc(N(C=O)C(C=O)CCC=O)c3N(C)C)CC2)CC1
InChIInChI=1S/C26H40N4O3/c1-27(2)26-24(7-4-8-25(26)30(20-33)23(19-32)6-5-17-31)29-15-11-22(12-16-29)18-21-9-13-28(3)14-10-21/h4,7-8,17,19-23H,5-6,9-16,18H2,1-3H3
InChIKeyXOUULNXRRGGCAF-UHFFFAOYSA-N
MW456.63 g/mol
LogP3.21
Rot. Bonds11

About N-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide

N-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide (PubChem CID 170572564) has the molecular formula C26H40N4O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide
PubChem CID170572564
Molecular FormulaC26H40N4O3
Molecular Weight456.63 g/mol
Exact Mass456.31
IUPAC NameN-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide
SMILESCN1CCC(CC2CCN(c3cccc(N(C=O)C(C=O)CCC=O)c3N(C)C)CC2)CC1
InChIInChI=1S/C26H40N4O3/c1-27(2)26-24(7-4-8-25(26)30(20-33)23(19-32)6-5-17-31)29-15-11-22(12-16-29)18-21-9-13-28(3)14-10-21/h4,7-8,17,19-23H,5-6,9-16,18H2,1-3H3
InChIKeyXOUULNXRRGGCAF-UHFFFAOYSA-N
XLogP3.21
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide
CID 178000591
[1-[2-(dimethylamino)phenyl]pyrrolidin-3-yl]methanol
CID 106760827
2-(4-ethylpiperidin-1-yl)benzaldehyde
CID 61421010
2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial
CID 176987918
2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde
CID 64597755
2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine
CID 178056030
2-(dimethylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 110476079
2-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-N,N-dimethylaniline
CID 106760054
(1S)-1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]propan-1-ol
CID 103959921
4-(2-methylpropyl)-1-(2-methylsulfonylphenyl)piperidine
CID 133363037
2-[methyl-(1-methylpiperidin-3-yl)amino]benzaldehyde
CID 55084333
N',2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-2-phenylpropane-1,3-diamine
CID 63274527

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide?
The IUPAC name of N-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide (CID 170572564) is N-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide.
What is the SMILES notation for N-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide?
The canonical SMILES for N-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide is CN1CCC(CC2CCN(c3cccc(N(C=O)C(C=O)CCC=O)c3N(C)C)CC2)CC1.
What is the InChIKey of N-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide?
The InChIKey is XOUULNXRRGGCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O3/c1-27(2)26-24(7-4-8-25(26)30(20-33)23(19-32)6-5-17-31)29-15-11-22(12-16-29)18-21-9-13-28(3)14-10-21/h4,7-8,17,19-23H,5-6,9-16,18H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide?
N-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide has a molecular weight of 456.63 g/mol, XLogP of 3.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide is sourced from PubChem (CID 170572564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).