N-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide

C20H41N5O2 — CID 167209873

IUPACN-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide
SMILESCC(C)CCNCCNC(=O)CCN1CCN(CCC(=O)NC(C)C)CC1
InChIInChI=1S/C20H41N5O2/c1-17(2)5-8-21-9-10-22-19(26)6-11-24-13-15-25(16-14-24)12-7-20(27)23-18(3)4/h17-18,21H,5-16H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyXLMYHBKFJFJVCZ-UHFFFAOYSA-N
MW383.58 g/mol
LogP0.66
Rot. Bonds13

About N-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide

N-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide (PubChem CID 167209873) has the molecular formula C20H41N5O2 and a molecular weight of 383.58 g/mol. Its IUPAC name is N-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide
PubChem CID167209873
Molecular FormulaC20H41N5O2
Molecular Weight383.58 g/mol
Exact Mass383.33
IUPAC NameN-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide
SMILESCC(C)CCNCCNC(=O)CCN1CCN(CCC(=O)NC(C)C)CC1
InChIInChI=1S/C20H41N5O2/c1-17(2)5-8-21-9-10-22-19(26)6-11-24-13-15-25(16-14-24)12-7-20(27)23-18(3)4/h17-18,21H,5-16H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyXLMYHBKFJFJVCZ-UHFFFAOYSA-N
XLogP0.66
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-3-pyrrolidin-1-ylpropanamide
CID 110688182
3-[4-[3-[1-[3-[2-(3-methylbutylamino)ethylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide
CID 167209945
3-[4-[3-(4-methylpentylamino)-3-oxopropyl]piperazin-1-yl]propanamide
CID 167209930
3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 95338932
N-propan-2-yl-3-(2-thiomorpholin-4-ylethylamino)propanamide
CID 106325729
3-methyl-N-(2-pyrrolidin-1-ylethyl)butan-1-amine
CID 28653628
2-[1-[3-oxo-3-(propan-2-ylamino)propyl]azetidin-3-yl]acetic acid
CID 64616093
N-(5-hydroxy-4-methylpentyl)-3-pyrrolidin-1-ylpropanamide
CID 113340869
3-[4-(1-aminopentan-2-yl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 63340321
4-hydroxy-N-(2-pyrrolidin-1-ylethyl)pentanamide
CID 79200302
N-butyl-3-(4-ethylpiperazin-1-yl)propanamide
CID 109012188
N-butyl-3-(4-methylpiperazin-1-yl)propanamide
CID 109012187

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide?
The IUPAC name of N-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide (CID 167209873) is N-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide is CC(C)CCNCCNC(=O)CCN1CCN(CCC(=O)NC(C)C)CC1.
What is the InChIKey of N-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide?
The InChIKey is XLMYHBKFJFJVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O2/c1-17(2)5-8-21-9-10-22-19(26)6-11-24-13-15-25(16-14-24)12-7-20(27)23-18(3)4/h17-18,21H,5-16H2,1-4H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide?
N-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide has a molecular weight of 383.58 g/mol, XLogP of 0.66, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutylamino)ethyl]-3-[4-[3-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 167209873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).