1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide

C14H20N4O2 — CID 80594364

IUPAC1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide
SMILESCc1cccnc1CNC(=O)C1(/C(N)=N/O)CC(C)C1
InChIInChI=1S/C14H20N4O2/c1-9-6-14(7-9,12(15)18-20)13(19)17-8-11-10(2)4-3-5-16-11/h3-5,9,20H,6-8H2,1-2H3,(H2,15,18)(H,17,19)
InChIKeyCTPAWRPOINGSFO-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.17
Rot. Bonds4

About 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide

1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide (PubChem CID 80594364) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide
PubChem CID80594364
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide
SMILESCc1cccnc1CNC(=O)C1(/C(N)=N/O)CC(C)C1
InChIInChI=1S/C14H20N4O2/c1-9-6-14(7-9,12(15)18-20)13(19)17-8-11-10(2)4-3-5-16-11/h3-5,9,20H,6-8H2,1-2H3,(H2,15,18)(H,17,19)
InChIKeyCTPAWRPOINGSFO-UHFFFAOYSA-N
XLogP1.17
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-[2-(diethylamino)ethyl]-2-(hydroxyimino)-2-(pyridin-2-yl)ethanamide
CID 135455169
(2E)-2-(hydroxyimino)-2-phenyl-N-(pyridin-2-ylmethyl)ethanamide
CID 17019745
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(6-carbamimidoyl-3-pyridinyl)methyl]hexanamide
CID 145990864
(2E)-2-(hydroxyimino)-N-(pyridin-4-ylmethyl)propanamide
CID 17019741
(2E)-2-(hydroxyimino)-N-(pyridin-2-ylmethyl)propanamide
CID 17019744
(2Z)-N-(3-{[3-(dimethylamino)propyl]amino}propyl)-2-(hydroxyimino)-2-(pyridin-2-yl)ethanamide
CID 135449181
6-[(E)-(hydroxyimino)methyl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide
CID 135455113
N-[2-(dimethylamino)ethyl]-2-(hydroxyimino)-2-(2-pyridyl)acetamide
CID 135455183
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-N-[(6-carbamimidoyl-3-pyridinyl)methyl]hexanamide
CID 145988271
N'-[(3,3-dimethylbutanoyl)oxy]-2-pyridinecarboximidamide
CID 9587473
(2R)-2-amino-N-[(2S)-1-[(6-carbamimidoyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 146965466
3,3-Dimethyl-4-(pyridin-4-yl)azetidin-2-one
CID 54020303

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide (CID 80594364) is 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide is Cc1cccnc1CNC(=O)C1(/C(N)=N/O)CC(C)C1.
What is the InChIKey of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide?
The InChIKey is CTPAWRPOINGSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-9-6-14(7-9,12(15)18-20)13(19)17-8-11-10(2)4-3-5-16-11/h3-5,9,20H,6-8H2,1-2H3,(H2,15,18)(H,17,19).
What are the key properties of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide?
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80594364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).