N-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide

C19H29N3O2 — CID 130445469

IUPACN-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide
SMILESCC1C=CC2=C(CCC=C2NC(=O)CCC(=O)NCCCCN)C1
InChIInChI=1S/C19H29N3O2/c1-14-7-8-16-15(13-14)5-4-6-17(16)22-19(24)10-9-18(23)21-12-3-2-11-20/h6-8,14H,2-5,9-13,20H2,1H3,(H,21,23)(H,22,24)
InChIKeyIEFOVHXWAQIIGK-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.31
Rot. Bonds8

About N-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide

N-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide (PubChem CID 130445469) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide
PubChem CID130445469
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC NameN-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide
SMILESCC1C=CC2=C(CCC=C2NC(=O)CCC(=O)NCCCCN)C1
InChIInChI=1S/C19H29N3O2/c1-14-7-8-16-15(13-14)5-4-6-17(16)22-19(24)10-9-18(23)21-12-3-2-11-20/h6-8,14H,2-5,9-13,20H2,1H3,(H,21,23)(H,22,24)
InChIKeyIEFOVHXWAQIIGK-UHFFFAOYSA-N
XLogP2.31
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 71040556
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CID 118445166
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CID 138502224
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CID 144188094
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CID 144188205
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CID 144517912
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CID 163585255
CID 163585255

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide?
The IUPAC name of N-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide (CID 130445469) is N-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide.
What is the SMILES notation for N-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide?
The canonical SMILES for N-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide is CC1C=CC2=C(CCC=C2NC(=O)CCC(=O)NCCCCN)C1.
What is the InChIKey of N-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide?
The InChIKey is IEFOVHXWAQIIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14-7-8-16-15(13-14)5-4-6-17(16)22-19(24)10-9-18(23)21-12-3-2-11-20/h6-8,14H,2-5,9-13,20H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide?
N-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide has a molecular weight of 331.46 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide is sourced from PubChem (CID 130445469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).