ethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid

C21H42N2O3 — CID 178167802

IUPACethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid
SMILESC=CC(=O)N1CCC(CCCCNCC(=O)O)CC1.CC.CCC(C)C
InChIInChI=1S/C14H24N2O3.C5H12.C2H6/c1-2-13(17)16-9-6-12(7-10-16)5-3-4-8-15-11-14(18)19;1-4-5(2)3;1-2/h2,12,15H,1,3-11H2,(H,18,19);5H,4H2,1-3H3;1-2H3
InChIKeyWRHCPNAQQVHRMG-UHFFFAOYSA-N
MW370.58 g/mol
LogP4.33
Rot. Bonds9

About ethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid

ethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid (PubChem CID 178167802) has the molecular formula C21H42N2O3 and a molecular weight of 370.58 g/mol. Its IUPAC name is ethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid.

Molecular Properties

Compound Nameethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid
PubChem CID178167802
Molecular FormulaC21H42N2O3
Molecular Weight370.58 g/mol
Exact Mass370.32
IUPAC Nameethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid
SMILESC=CC(=O)N1CCC(CCCCNCC(=O)O)CC1.CC.CCC(C)C
InChIInChI=1S/C14H24N2O3.C5H12.C2H6/c1-2-13(17)16-9-6-12(7-10-16)5-3-4-8-15-11-14(18)19;1-4-5(2)3;1-2/h2,12,15H,1,3-11H2,(H,18,19);5H,4H2,1-3H3;1-2H3
InChIKeyWRHCPNAQQVHRMG-UHFFFAOYSA-N
XLogP4.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid
CID 155822728
1-(3-butylpyrrolidin-1-yl)prop-2-en-1-one
CID 177023076
ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen
CID 178119355
1-[3-(2-methylpropyl)azetidin-1-yl]prop-2-en-1-one
CID 130318558
2-(1-prop-2-enoylpiperidin-4-yl)oxyacetic acid
CID 63869209
2-[1-[2-(propylamino)acetyl]piperidin-4-yl]acetic acid
CID 79615592
tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate
CID 108916663
4-[[4-(3-methylbutyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022214
1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine
CID 164552160
1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one
CID 167098415
(2S)-2-(cyclohexylamino)propanoic acid;2-(hexylamino)acetic acid
CID 159723449
N-(2-methylpropyl)-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 169079209

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid?
The IUPAC name of ethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid (CID 178167802) is ethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid.
What is the SMILES notation for ethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid?
The canonical SMILES for ethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid is C=CC(=O)N1CCC(CCCCNCC(=O)O)CC1.CC.CCC(C)C.
What is the InChIKey of ethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid?
The InChIKey is WRHCPNAQQVHRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3.C5H12.C2H6/c1-2-13(17)16-9-6-12(7-10-16)5-3-4-8-15-11-14(18)19;1-4-5(2)3;1-2/h2,12,15H,1,3-11H2,(H,18,19);5H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid?
ethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid has a molecular weight of 370.58 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbutane;2-[4-(1-prop-2-enoylpiperidin-4-yl)butylamino]acetic acid is sourced from PubChem (CID 178167802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).