N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide

C17H30N4O3 — CID 20664945

IUPACN,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide
SMILESCN1CCC(CNC(=O)CC(=O)CC(=O)NCC2CCN(C)C2)C1
InChIInChI=1S/C17H30N4O3/c1-20-5-3-13(11-20)9-18-16(23)7-15(22)8-17(24)19-10-14-4-6-21(2)12-14/h13-14H,3-12H2,1-2H3,(H,18,23)(H,19,24)
InChIKeyCHSBRZDCVJDQCY-UHFFFAOYSA-N
MW338.45 g/mol
LogP-0.53
Rot. Bonds8

About N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide

N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide (PubChem CID 20664945) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide.

Molecular Properties

Compound NameN,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide
PubChem CID20664945
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC NameN,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide
SMILESCN1CCC(CNC(=O)CC(=O)CC(=O)NCC2CCN(C)C2)C1
InChIInChI=1S/C17H30N4O3/c1-20-5-3-13(11-20)9-18-16(23)7-15(22)8-17(24)19-10-14-4-6-21(2)12-14/h13-14H,3-12H2,1-2H3,(H,18,23)(H,19,24)
InChIKeyCHSBRZDCVJDQCY-UHFFFAOYSA-N
XLogP-0.53
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]butanamide
CID 95212961
3-cyano-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 115173838
N-[(1-methylpyrrolidin-3-yl)methyl]-2-piperidin-4-ylacetamide
CID 60855593
N-[(1-methylpyrrolidin-3-yl)methyl]-2-piperazin-1-ylacetamide
CID 54927931
3,3-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
CID 62934562
3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
CID 55155029
1-amino-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide
CID 65465734
2-amino-2-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 61264835
(2S)-2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 61146973
N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]azetidine-3-carboxamide
CID 92632000
2-(cyclopropylmethylamino)-N-[(1-methylpiperidin-4-yl)methyl]acetamide;dihydrochloride
CID 119866901
2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide
CID 114995517

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide?
The IUPAC name of N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide (CID 20664945) is N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide.
What is the SMILES notation for N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide?
The canonical SMILES for N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide is CN1CCC(CNC(=O)CC(=O)CC(=O)NCC2CCN(C)C2)C1.
What is the InChIKey of N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide?
The InChIKey is CHSBRZDCVJDQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-20-5-3-13(11-20)9-18-16(23)7-15(22)8-17(24)19-10-14-4-6-21(2)12-14/h13-14H,3-12H2,1-2H3,(H,18,23)(H,19,24).
What are the key properties of N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide?
N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide has a molecular weight of 338.45 g/mol, XLogP of -0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide is sourced from PubChem (CID 20664945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).