iodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate

C12H16IN3O2 — CID 142030465

IUPACiodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OI)N1CCCC(CNc2cccnc2)C1
InChIInChI=1S/C12H16IN3O2/c13-18-12(17)16-6-2-3-10(9-16)7-15-11-4-1-5-14-8-11/h1,4-5,8,10,15H,2-3,6-7,9H2
InChIKeyGDRKVKGLLCMFKM-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.69
Rot. Bonds3

About iodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate

iodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 142030465) has the molecular formula C12H16IN3O2 and a molecular weight of 361.18 g/mol. Its IUPAC name is iodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameiodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate
PubChem CID142030465
Molecular FormulaC12H16IN3O2
Molecular Weight361.18 g/mol
Exact Mass361.03
IUPAC Nameiodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OI)N1CCCC(CNc2cccnc2)C1
InChIInChI=1S/C12H16IN3O2/c13-18-12(17)16-6-2-3-10(9-16)7-15-11-4-1-5-14-8-11/h1,4-5,8,10,15H,2-3,6-7,9H2
InChIKeyGDRKVKGLLCMFKM-UHFFFAOYSA-N
XLogP2.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylmethyl)pyridin-3-amine;dihydrochloride
CID 76854141
1-[3-(methylaminomethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78981202
2-[1-(pyridin-3-ylmethylcarbamoyl)piperidin-3-yl]acetic acid
CID 62691175
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
1-[3-(methylaminomethyl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 62691421
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl 3-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759143
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170
N-pyridin-3-yl-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 47050086
1-(cyclopentylmethyl)-3-pyridin-3-ylurea
CID 47166711
2-(cyclopropylmethylamino)-N-pyridin-3-ylacetamide;dihydrochloride
CID 119827153

Frequently Asked Questions

What is the IUPAC name of iodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of iodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate (CID 142030465) is iodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for iodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for iodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate is O=C(OI)N1CCCC(CNc2cccnc2)C1.
What is the InChIKey of iodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is GDRKVKGLLCMFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O2/c13-18-12(17)16-6-2-3-10(9-16)7-15-11-4-1-5-14-8-11/h1,4-5,8,10,15H,2-3,6-7,9H2.
What are the key properties of iodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate?
iodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 361.18 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 3-[(pyridin-3-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142030465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).