CID 171822536

C35H48BN4O2 — CID 171822536

IUPAC—
SMILESCC(C)C#N.CCCCCC.CNC1(c2cccc3ccccc23)CC1.[B]=Cc1ccccc1CNC(=O)C(=O)NC
InChIInChI=1S/C14H15N.C11H12BN2O2.C6H14.C4H7N/c1-15-14(9-10-14)13-8-4-6-11-5-2-3-7-12(11)13;1-13-10(15)11(16)14-7-9-5-3-2-4-8(9)6-12;1-3-5-6-4-2;1-4(2)3-5/h2-8,15H,9-10H2,1H3;2-6H,7H2,1H3,(H,13,15)(H,14,16);3-6H2,1-2H3;4H,1-2H3
InChIKeyXVZXJVYGQXTPGS-UHFFFAOYSA-N
MW567.61 g/mol
LogP6.17
Rot. Bonds8

About CID 171822536

CID 171822536 (PubChem CID 171822536) has the molecular formula C35H48BN4O2 and a molecular weight of 567.61 g/mol.

Molecular Properties

Compound NameCID 171822536
PubChem CID171822536
Molecular FormulaC35H48BN4O2
Molecular Weight567.61 g/mol
Exact Mass567.39
IUPAC Name—
SMILESCC(C)C#N.CCCCCC.CNC1(c2cccc3ccccc23)CC1.[B]=Cc1ccccc1CNC(=O)C(=O)NC
InChIInChI=1S/C14H15N.C11H12BN2O2.C6H14.C4H7N/c1-15-14(9-10-14)13-8-4-6-11-5-2-3-7-12(11)13;1-13-10(15)11(16)14-7-9-5-3-2-4-8(9)6-12;1-3-5-6-4-2;1-4(2)3-5/h2-8,15H,9-10H2,1H3;2-6H,7H2,1H3,(H,13,15)(H,14,16);3-6H2,1-2H3;4H,1-2H3
InChIKeyXVZXJVYGQXTPGS-UHFFFAOYSA-N
XLogP6.17
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 171822118
CID 171822118
(E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde
CID 171821731
N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide
CID 171822396
CID 171821420
CID 171821420
N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol
CID 171821755
N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide
CID 171822123
N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide
CID 171821387
2-naphthalen-1-yl-N-octadecylacetamide
CID 71334923
N-methyl-N'-[(2-propan-2-yloxyphenyl)methyl]oxamide
CID 125144882
N-(1-naphthalen-1-ylcyclopropyl)formamide
CID 174193141
N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide
CID 101291084
N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide
CID 171821949

Frequently Asked Questions

What is the IUPAC name of CID 171822536?
The IUPAC name of CID 171822536 (CID 171822536) is not available.
What is the SMILES notation for CID 171822536?
The canonical SMILES for CID 171822536 is CC(C)C#N.CCCCCC.CNC1(c2cccc3ccccc23)CC1.[B]=Cc1ccccc1CNC(=O)C(=O)NC.
What is the InChIKey of CID 171822536?
The InChIKey is XVZXJVYGQXTPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N.C11H12BN2O2.C6H14.C4H7N/c1-15-14(9-10-14)13-8-4-6-11-5-2-3-7-12(11)13;1-13-10(15)11(16)14-7-9-5-3-2-4-8(9)6-12;1-3-5-6-4-2;1-4(2)3-5/h2-8,15H,9-10H2,1H3;2-6H,7H2,1H3,(H,13,15)(H,14,16);3-6H2,1-2H3;4H,1-2H3.
What are the key properties of CID 171822536?
CID 171822536 has a molecular weight of 567.61 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171822536 is sourced from PubChem (CID 171822536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).