1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide

C15H28N4O2 — CID 76920724

IUPAC1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide
SMILESCN1CCC(CNC(=O)C2(C(N)=NO)CCCCCC2)C1
InChIInChI=1S/C15H28N4O2/c1-19-9-6-12(11-19)10-17-14(20)15(13(16)18-21)7-4-2-3-5-8-15/h12,21H,2-11H2,1H3,(H2,16,18)(H,17,20)
InChIKeyFLZRXYVKUSMKQA-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.14
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide (PubChem CID 76920724) has the molecular formula C15H28N4O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide
PubChem CID76920724
Molecular FormulaC15H28N4O2
Molecular Weight296.41 g/mol
Exact Mass296.22
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide
SMILESCN1CCC(CNC(=O)C2(C(N)=NO)CCCCCC2)C1
InChIInChI=1S/C15H28N4O2/c1-19-9-6-12(11-19)10-17-14(20)15(13(16)18-21)7-4-2-3-5-8-15/h12,21H,2-11H2,1H3,(H2,16,18)(H,17,20)
InChIKeyFLZRXYVKUSMKQA-UHFFFAOYSA-N
XLogP1.14
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.14
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

1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopentane-1-carboxamide
CID 76920812
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-4-yl)methyl]cyclobutane-1-carboxamide
CID 80597258
N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76919567
N-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 77011298
1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide
CID 80589199
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide
CID 114137873
1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-4-yl)cycloheptane-1-carboxamide
CID 76919669
1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide
CID 76920923
1-amino-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]cyclobutane-1-carboxamide
CID 95228987
1-amino-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide
CID 65465734
1-(N'-hydroxycarbamimidoyl)-N-(oxan-3-ylmethyl)cycloheptane-1-carboxamide
CID 76927301
1-(aminomethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119854626

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide (CID 76920724) is 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide is CN1CCC(CNC(=O)C2(C(N)=NO)CCCCCC2)C1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide?
The InChIKey is FLZRXYVKUSMKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-19-9-6-12(11-19)10-17-14(20)15(13(16)18-21)7-4-2-3-5-8-15/h12,21H,2-11H2,1H3,(H2,16,18)(H,17,20).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide has a molecular weight of 296.41 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 76920724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).