(3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C14H20IN2O- — CID 163941327

IUPAC(3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCCC[I-]NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H20IN2O/c1-2-3-8-15-17-14(18)13-9-11-6-4-5-7-12(11)10-16-13/h4-7,13,16H,2-3,8-10H2,1H3,(H,17,18)/q-1/t13-/m0/s1
InChIKeyZEIOOBFBOANTLG-ZDUSSCGKSA-N
MW359.23 g/mol
LogP-1.38
Rot. Bonds5

About (3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 163941327) has the molecular formula C14H20IN2O- and a molecular weight of 359.23 g/mol. Its IUPAC name is (3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID163941327
Molecular FormulaC14H20IN2O-
Molecular Weight359.23 g/mol
Exact Mass359.06
IUPAC Name(3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCCC[I-]NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H20IN2O/c1-2-3-8-15-17-14(18)13-9-11-6-4-5-7-12(11)10-16-13/h4-7,13,16H,2-3,8-10H2,1H3,(H,17,18)/q-1/t13-/m0/s1
InChIKeyZEIOOBFBOANTLG-ZDUSSCGKSA-N
XLogP-1.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
N-(3-ethylpentan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 65038594
N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43711414
N-propylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103307530
(3R)-N-[3-(hydroxymethyl)pentan-3-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62520509
(3S)-N-(6-pentyl-3-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 68845319
(3S)-N-(3-propoxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896803
(3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896108
N-(3-ethylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63842151
(3R)-N-(2-ethylbutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104874033
N-(3-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61464120
N-[(1-propylcyclopropyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103798159

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 163941327) is (3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCCC[I-]NC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is ZEIOOBFBOANTLG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20IN2O/c1-2-3-8-15-17-14(18)13-9-11-6-4-5-7-12(11)10-16-13/h4-7,13,16H,2-3,8-10H2,1H3,(H,17,18)/q-1/t13-/m0/s1.
What are the key properties of (3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 359.23 g/mol, XLogP of -1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 163941327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).