N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride

C14H29ClN4O2 — CID 139646660

IUPACN-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H](NC(=O)CCC)[C@@H]1OCCCC
InChIInChI=1S/C14H28N4O2.ClH/c1-3-5-10-20-13-11(17-12(19)7-4-2)8-6-9-18(13)14(15)16;/h11,13H,3-10H2,1-2H3,(H3,15,16)(H,17,19);1H/t11-,13-;/m0./s1
InChIKeyHSLHSMSFRACIHE-JZKFLRDJSA-N
MW320.87 g/mol
LogP1.83
Rot. Bonds7

About N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride

N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride (PubChem CID 139646660) has the molecular formula C14H29ClN4O2 and a molecular weight of 320.87 g/mol. Its IUPAC name is N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride
PubChem CID139646660
Molecular FormulaC14H29ClN4O2
Molecular Weight320.87 g/mol
Exact Mass320.20
IUPAC NameN-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H](NC(=O)CCC)[C@@H]1OCCCC
InChIInChI=1S/C14H28N4O2.ClH/c1-3-5-10-20-13-11(17-12(19)7-4-2)8-6-9-18(13)14(15)16;/h11,13H,3-10H2,1-2H3,(H3,15,16)(H,17,19);1H/t11-,13-;/m0./s1
InChIKeyHSLHSMSFRACIHE-JZKFLRDJSA-N
XLogP1.83
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.87
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 22958001
(3S)-3-amino-2-ethoxypiperidine-1-carboximidamide
CID 131851052
butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate
CID 59904397
2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide
CID 20591902
2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide
CID 10526735
butyl 4-carbamimidoylpiperidine-1-carboxylate
CID 57232274
N-[(1S,2S)-2-hydroxycyclopentyl]butanamide;hydrochloride
CID 71419667
N-[2-(bromomethyl)cyclohexyl]pentanamide
CID 106367298
N-[2-(aminomethyl)cyclopentyl]pentanamide
CID 62957090
N-[2-(dodecanoylamino)cyclohexyl]dodecanamide
CID 10299379
N-(2-methylcyclohexyl)butanamide
CID 47005567
N-(2-hydroxycyclopentyl)butanamide
CID 72951810

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride?
The IUPAC name of N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride (CID 139646660) is N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride.
What is the SMILES notation for N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride?
The canonical SMILES for N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H](NC(=O)CCC)[C@@H]1OCCCC.
What is the InChIKey of N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride?
The InChIKey is HSLHSMSFRACIHE-JZKFLRDJSA-N. The full InChI is InChI=1S/C14H28N4O2.ClH/c1-3-5-10-20-13-11(17-12(19)7-4-2)8-6-9-18(13)14(15)16;/h11,13H,3-10H2,1-2H3,(H3,15,16)(H,17,19);1H/t11-,13-;/m0./s1.
What are the key properties of N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride?
N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride has a molecular weight of 320.87 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride is sourced from PubChem (CID 139646660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).