N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide

C18H24INO — CID 107848547

IUPACN-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
SMILESO=C(NCCCCCCI)C1C2CCc3ccccc3C21
InChIInChI=1S/C18H24INO/c19-11-5-1-2-6-12-20-18(21)17-15-10-9-13-7-3-4-8-14(13)16(15)17/h3-4,7-8,15-17H,1-2,5-6,9-12H2,(H,20,21)
InChIKeyCUHKWZKFNLQHPP-UHFFFAOYSA-N
MW397.30 g/mol
LogP4.07
Rot. Bonds7

About N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide

N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide (PubChem CID 107848547) has the molecular formula C18H24INO and a molecular weight of 397.30 g/mol. Its IUPAC name is N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
PubChem CID107848547
Molecular FormulaC18H24INO
Molecular Weight397.30 g/mol
Exact Mass397.09
IUPAC NameN-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
SMILESO=C(NCCCCCCI)C1C2CCc3ccccc3C21
InChIInChI=1S/C18H24INO/c19-11-5-1-2-6-12-20-18(21)17-15-10-9-13-7-3-4-8-14(13)16(15)17/h3-4,7-8,15-17H,1-2,5-6,9-12H2,(H,20,21)
InChIKeyCUHKWZKFNLQHPP-UHFFFAOYSA-N
XLogP4.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

N-[3-(2-chloroethoxy)propyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106306965
N-(5-chloro-4-methylpentyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106157071
N-[2-(2-chloroethoxy)ethyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114297799
N-(6-iodohexyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107848051
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 104972141
N-[(3-hydroxycyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106120154
N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106128697
N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114316551
N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 104981049
N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114305529
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one
CID 114962262
N-(5-hydroxypentyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 107318401

Frequently Asked Questions

What is the IUPAC name of N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The IUPAC name of N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide (CID 107848547) is N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide.
What is the SMILES notation for N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The canonical SMILES for N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide is O=C(NCCCCCCI)C1C2CCc3ccccc3C21.
What is the InChIKey of N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The InChIKey is CUHKWZKFNLQHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24INO/c19-11-5-1-2-6-12-20-18(21)17-15-10-9-13-7-3-4-8-14(13)16(15)17/h3-4,7-8,15-17H,1-2,5-6,9-12H2,(H,20,21).
What are the key properties of N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide has a molecular weight of 397.30 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide is sourced from PubChem (CID 107848547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).