CID 89181199

C21H28BN3O2 — CID 89181199

IUPAC—
SMILES[B]c1cc(/N=C/N(C)CC)c(C)nc1OC(C)CCc1ccc(OC)cc1
InChIInChI=1S/C21H28BN3O2/c1-6-25(4)14-23-20-13-19(22)21(24-16(20)3)27-15(2)7-8-17-9-11-18(26-5)12-10-17/h9-15H,6-8H2,1-5H3/b23-14+
InChIKeyMFTWJWNAGYVIEM-OEAKJJBVSA-N
MW365.29 g/mol
LogP3.20
Rot. Bonds9

About CID 89181199

CID 89181199 (PubChem CID 89181199) has the molecular formula C21H28BN3O2 and a molecular weight of 365.29 g/mol.

Molecular Properties

Compound NameCID 89181199
PubChem CID89181199
Molecular FormulaC21H28BN3O2
Molecular Weight365.29 g/mol
Exact Mass365.23
IUPAC Name—
SMILES[B]c1cc(/N=C/N(C)CC)c(C)nc1OC(C)CCc1ccc(OC)cc1
InChIInChI=1S/C21H28BN3O2/c1-6-25(4)14-23-20-13-19(22)21(24-16(20)3)27-15(2)7-8-17-9-11-18(26-5)12-10-17/h9-15H,6-8H2,1-5H3/b23-14+
InChIKeyMFTWJWNAGYVIEM-OEAKJJBVSA-N
XLogP3.20
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 91971354
N'-[2,5-dimethyl-6-(3-propanoylphenoxy)-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 25157057
N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(3-methylbutyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 146546120
N'-[5-chloro-4-(4-methoxyanilino)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197725
5-methoxy-1-(4-methoxyphenyl)hexan-3-amine
CID 113391349
2-[4-(4-methoxyphenyl)butan-2-yl-methylamino]propanoic acid
CID 65059878
1-(3,4-dimethylpentyl)-4-methoxybenzene
CID 90900770
N'-(4-methoxy-2-methylphenyl)-N,N-dimethylmethanimidamide
CID 25767
N'-[6-[(4-methoxyphenyl)methyl]pyridazin-3-yl]-N,N-dimethylmethanimidamide
CID 66940614
N-[4-(4-methoxyphenyl)butan-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 43754790
2-[2-(4-methoxyphenyl)ethyl]-1,1,3,3-tetramethylguanidine
CID 111024094
N-[1-(4-methoxyphenyl)octan-3-yloxy]-N-methylmethanamine
CID 13143912

Frequently Asked Questions

What is the IUPAC name of CID 89181199?
The IUPAC name of CID 89181199 (CID 89181199) is not available.
What is the SMILES notation for CID 89181199?
The canonical SMILES for CID 89181199 is [B]c1cc(/N=C/N(C)CC)c(C)nc1OC(C)CCc1ccc(OC)cc1.
What is the InChIKey of CID 89181199?
The InChIKey is MFTWJWNAGYVIEM-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H28BN3O2/c1-6-25(4)14-23-20-13-19(22)21(24-16(20)3)27-15(2)7-8-17-9-11-18(26-5)12-10-17/h9-15H,6-8H2,1-5H3/b23-14+.
What are the key properties of CID 89181199?
CID 89181199 has a molecular weight of 365.29 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89181199 is sourced from PubChem (CID 89181199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).