carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium

C24H43NOSc-2 — CID 167514389

IUPACcarbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium
SMILESCCCCCCCc1c[c-]c(CCCNCC(CC)CC)cc1OC.[CH3-].[Sc]
InChIInChI=1S/C23H40NO.CH3.Sc/c1-5-8-9-10-11-14-22-16-15-21(18-23(22)25-4)13-12-17-24-19-20(6-2)7-3;;/h16,18,20,24H,5-14,17,19H2,1-4H3;1H3;/q2*-1;
InChIKeyQKWZPEQMVFOHFE-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.41
Rot. Bonds15

About carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium

carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium (PubChem CID 167514389) has the molecular formula C24H43NOSc-2 and a molecular weight of 406.57 g/mol. Its IUPAC name is carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium.

Molecular Properties

Compound Namecarbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium
PubChem CID167514389
Molecular FormulaC24H43NOSc-2
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Namecarbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium
SMILESCCCCCCCc1c[c-]c(CCCNCC(CC)CC)cc1OC.[CH3-].[Sc]
InChIInChI=1S/C23H40NO.CH3.Sc/c1-5-8-9-10-11-14-22-16-15-21(18-23(22)25-4)13-12-17-24-19-20(6-2)7-3;;/h16,18,20,24H,5-14,17,19H2,1-4H3;1H3;/q2*-1;
InChIKeyQKWZPEQMVFOHFE-UHFFFAOYSA-N
XLogP6.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium with MolForge

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Launch Full Analysis

Related Compounds

N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine
CID 123472113
4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]piperidine
CID 88308841
2-(4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine
CID 130246395
N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine
CID 137414289
ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine
CID 142248605
ethane;4-[(2Z,4Z)-3-methoxyhepta-2,4,6-trien-2-yl]piperidine
CID 143276794
4-[(1E,3Z,5Z)-3-ethenyl-4-methoxyhepta-1,3,5-trienyl]piperidine
CID 143792072
ethane;N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hexan-1-amine;molecular hydrogen
CID 143806748
4-[(3E,5Z)-3-methoxyocta-1,3,5-trien-4-yl]piperidine
CID 144378253
3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
CID 144986117
N-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine
CID 148996587
2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine
CID 163898762

Frequently Asked Questions

What is the IUPAC name of carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium?
The IUPAC name of carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium (CID 167514389) is carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium.
What is the SMILES notation for carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium?
The canonical SMILES for carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium is CCCCCCCc1c[c-]c(CCCNCC(CC)CC)cc1OC.[CH3-].[Sc].
What is the InChIKey of carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium?
The InChIKey is QKWZPEQMVFOHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40NO.CH3.Sc/c1-5-8-9-10-11-14-22-16-15-21(18-23(22)25-4)13-12-17-24-19-20(6-2)7-3;;/h16,18,20,24H,5-14,17,19H2,1-4H3;1H3;/q2*-1;.
What are the key properties of carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium?
carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium has a molecular weight of 406.57 g/mol, XLogP of 6.41, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium is sourced from PubChem (CID 167514389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).