1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide

C18H26N4O3 — CID 166236592

IUPAC1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESC=CCONC(=O)NCc1cccc(CN2CCCC(C(N)=O)C2)c1
InChIInChI=1S/C18H26N4O3/c1-2-9-25-21-18(24)20-11-14-5-3-6-15(10-14)12-22-8-4-7-16(13-22)17(19)23/h2-3,5-6,10,16H,1,4,7-9,11-13H2,(H2,19,23)(H2,20,21,24)
InChIKeyZWZZICJVOYANLZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.30
Rot. Bonds8

About 1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide

1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 166236592) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID166236592
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESC=CCONC(=O)NCc1cccc(CN2CCCC(C(N)=O)C2)c1
InChIInChI=1S/C18H26N4O3/c1-2-9-25-21-18(24)20-11-14-5-3-6-15(10-14)12-22-8-4-7-16(13-22)17(19)23/h2-3,5-6,10,16H,1,4,7-9,11-13H2,(H2,19,23)(H2,20,21,24)
InChIKeyZWZZICJVOYANLZ-UHFFFAOYSA-N
XLogP1.30
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[3-[(prop-2-enoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 154865397
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877009
1-[[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877013
1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900668
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119877008
1-[[3-[[[2-(cyclopentanecarbonylamino)acetyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900740
1-[[3-[[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111982922
1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759347
1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 109496229
1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111109672
1-[[3-[[(4-ethylphenyl)methylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119125867
1-[[3-[[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 120636131

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide (CID 166236592) is 1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide is C=CCONC(=O)NCc1cccc(CN2CCCC(C(N)=O)C2)c1.
What is the InChIKey of 1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is ZWZZICJVOYANLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-2-9-25-21-18(24)20-11-14-5-3-6-15(10-14)12-22-8-4-7-16(13-22)17(19)23/h2-3,5-6,10,16H,1,4,7-9,11-13H2,(H2,19,23)(H2,20,21,24).
What are the key properties of 1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 166236592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).