4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide

C17H30N2O2 — CID 71018306

IUPAC4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide
SMILESCCCCN(CO)C(=O)C(CCN)C1=C(C)C=CCC1C
InChIInChI=1S/C17H30N2O2/c1-4-5-11-19(12-20)17(21)15(9-10-18)16-13(2)7-6-8-14(16)3/h6-7,14-15,20H,4-5,8-12,18H2,1-3H3
InChIKeyXKFDNHVDUXKWFG-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.44
Rot. Bonds8

About 4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide

4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide (PubChem CID 71018306) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide.

Molecular Properties

Compound Name4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide
PubChem CID71018306
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide
SMILESCCCCN(CO)C(=O)C(CCN)C1=C(C)C=CCC1C
InChIInChI=1S/C17H30N2O2/c1-4-5-11-19(12-20)17(21)15(9-10-18)16-13(2)7-6-8-14(16)3/h6-7,14-15,20H,4-5,8-12,18H2,1-3H3
InChIKeyXKFDNHVDUXKWFG-UHFFFAOYSA-N
XLogP2.44
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-butyl-N-(2-hydroxyethyl)-2-phenylpropanamide
CID 62878005
4-amino-2-methyl-N,N-dipentylbutanamide
CID 80542996
butyl(hydroxymethyl)carbamic acid
CID 175092275
(1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 7030737
4-amino-N,N-diethyl-2-(furan-2-yl)butanamide
CID 112515361
(2R)-2-amino-N,N-dibutylpentanamide
CID 103793770
N-butyl-2-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 24715040
N,N-dibutyl-2-methylpentanamide
CID 2904869
(2S)-2-amino-N,N-bis(cyclopropylmethyl)hexanamide
CID 113304824
5-amino-N,N-dihexyl-2-methylpentanamide
CID 104684478
(2S)-N-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2-phenylbutanamide
CID 7413286
N-(3-aminopropyl)-N-ethyl-2-propylpentanamide
CID 82984398

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide?
The IUPAC name of 4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide (CID 71018306) is 4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide.
What is the SMILES notation for 4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide?
The canonical SMILES for 4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide is CCCCN(CO)C(=O)C(CCN)C1=C(C)C=CCC1C.
What is the InChIKey of 4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide?
The InChIKey is XKFDNHVDUXKWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-4-5-11-19(12-20)17(21)15(9-10-18)16-13(2)7-6-8-14(16)3/h6-7,14-15,20H,4-5,8-12,18H2,1-3H3.
What are the key properties of 4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide?
4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide has a molecular weight of 294.44 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-butyl-2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-(hydroxymethyl)butanamide is sourced from PubChem (CID 71018306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).