N,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide

C21H42N4O2 — CID 139757133

IUPACN,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide
SMILESCC(C)CCNC(=O)C(NCCCN1CCCCC1)C(=O)NCCC(C)C
InChIInChI=1S/C21H42N4O2/c1-17(2)9-12-23-20(26)19(21(27)24-13-10-18(3)4)22-11-8-16-25-14-6-5-7-15-25/h17-19,22H,5-16H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyNYYSOSUHYONUSE-UHFFFAOYSA-N
MW382.59 g/mol
LogP2.15
Rot. Bonds13

About N,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide

N,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide (PubChem CID 139757133) has the molecular formula C21H42N4O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is N,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide.

Molecular Properties

Compound NameN,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide
PubChem CID139757133
Molecular FormulaC21H42N4O2
Molecular Weight382.59 g/mol
Exact Mass382.33
IUPAC NameN,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide
SMILESCC(C)CCNC(=O)C(NCCCN1CCCCC1)C(=O)NCCC(C)C
InChIInChI=1S/C21H42N4O2/c1-17(2)9-12-23-20(26)19(21(27)24-13-10-18(3)4)22-11-8-16-25-14-6-5-7-15-25/h17-19,22H,5-16H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyNYYSOSUHYONUSE-UHFFFAOYSA-N
XLogP2.15
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-piperidin-1-ylpropylamino)propanoic acid
CID 66172280
N-(3-methylbutyl)-3-pyrrolidin-1-ylpropanamide
CID 110688182
2,8-dimethyl-N-(4-piperidin-1-ylbutyl)nonan-5-amine
CID 15030022
N-[5-(azepan-1-yl)pentyl]-2-methylpropanamide
CID 110441883
2,6-dimethyl-N-(3-piperidin-1-ylpropyl)heptan-4-amine
CID 29046500
N-pentyl-2-(3-pyrrolidin-1-ylpropylamino)propanamide
CID 60721100
(2S)-2-amino-4-methyl-N-(3-piperidin-1-ylpropyl)pentanamide;dihydrochloride
CID 119835548
N-(3-methylbutyl)-2-(piperidin-1-ylamino)propanamide
CID 83015118
3-amino-2-methyl-N-(3-piperidin-1-ylpropyl)butanamide;dihydrochloride
CID 120502610
1-[5-(3-methylbutylsulfonyl)pentyl]piperidine
CID 18965255
N-[3-(azepan-1-yl)propyl]butan-2-amine
CID 115707284
N-tert-butyl-2-(3-pyrrolidin-1-ylpropylamino)propanamide
CID 60677024

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide?
The IUPAC name of N,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide (CID 139757133) is N,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide.
What is the SMILES notation for N,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide?
The canonical SMILES for N,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide is CC(C)CCNC(=O)C(NCCCN1CCCCC1)C(=O)NCCC(C)C.
What is the InChIKey of N,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide?
The InChIKey is NYYSOSUHYONUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O2/c1-17(2)9-12-23-20(26)19(21(27)24-13-10-18(3)4)22-11-8-16-25-14-6-5-7-15-25/h17-19,22H,5-16H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide?
N,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide has a molecular weight of 382.59 g/mol, XLogP of 2.15, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-methylbutyl)-2-(3-piperidin-1-ylpropylamino)propanediamide is sourced from PubChem (CID 139757133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).