N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide

C18H26N4O4 — CID 3805629

IUPACN-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide
SMILESC=CCOC1CCN(C(=O)c2cccn2C)C(C(=O)NC(C)C(N)=O)C1
InChIInChI=1S/C18H26N4O4/c1-4-10-26-13-7-9-22(18(25)14-6-5-8-21(14)3)15(11-13)17(24)20-12(2)16(19)23/h4-6,8,12-13,15H,1,7,9-11H2,2-3H3,(H2,19,23)(H,20,24)
InChIKeyCKOZUADOFYTAQK-UHFFFAOYSA-N
MW362.43 g/mol
LogP0.19
Rot. Bonds7

About N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide

N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide (PubChem CID 3805629) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide
PubChem CID3805629
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide
SMILESC=CCOC1CCN(C(=O)c2cccn2C)C(C(=O)NC(C)C(N)=O)C1
InChIInChI=1S/C18H26N4O4/c1-4-10-26-13-7-9-22(18(25)14-6-5-8-21(14)3)15(11-13)17(24)20-12(2)16(19)23/h4-6,8,12-13,15H,1,7,9-11H2,2-3H3,(H2,19,23)(H,20,24)
InChIKeyCKOZUADOFYTAQK-UHFFFAOYSA-N
XLogP0.19
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide (CID 3805629) is N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide is C=CCOC1CCN(C(=O)c2cccn2C)C(C(=O)NC(C)C(N)=O)C1.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide?
The InChIKey is CKOZUADOFYTAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-4-10-26-13-7-9-22(18(25)14-6-5-8-21(14)3)15(11-13)17(24)20-12(2)16(19)23/h4-6,8,12-13,15H,1,7,9-11H2,2-3H3,(H2,19,23)(H,20,24).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide?
N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide is sourced from PubChem (CID 3805629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).