CID 67753006

C24H39ClN2NaO3 — CID 67753006

IUPAC—
SMILESCOc1cc(C=CC(=O)NC2CCC(C)CC2)ccc1OCCCCCN(C)C.Cl.[Na]
InChIInChI=1S/C24H38N2O3.ClH.Na/c1-19-8-12-21(13-9-19)25-24(27)15-11-20-10-14-22(23(18-20)28-4)29-17-7-5-6-16-26(2)3;;/h10-11,14-15,18-19,21H,5-9,12-13,16-17H2,1-4H3,(H,25,27);1H;
InChIKeyYPOMNMYBUPZTIM-UHFFFAOYSA-N
MW462.03 g/mol
LogP4.55
Rot. Bonds11

About CID 67753006

CID 67753006 (PubChem CID 67753006) has the molecular formula C24H39ClN2NaO3 and a molecular weight of 462.03 g/mol.

Molecular Properties

Compound NameCID 67753006
PubChem CID67753006
Molecular FormulaC24H39ClN2NaO3
Molecular Weight462.03 g/mol
Exact Mass461.25
IUPAC Name—
SMILESCOc1cc(C=CC(=O)NC2CCC(C)CC2)ccc1OCCCCCN(C)C.Cl.[Na]
InChIInChI=1S/C24H38N2O3.ClH.Na/c1-19-8-12-21(13-9-19)25-24(27)15-11-20-10-14-22(23(18-20)28-4)29-17-7-5-6-16-26(2)3;;/h10-11,14-15,18-19,21H,5-9,12-13,16-17H2,1-4H3,(H,25,27);1H;
InChIKeyYPOMNMYBUPZTIM-UHFFFAOYSA-N
XLogP4.55
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.03
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(5-chloropentoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004737
3-[4-(2-chloroethoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 54496870
(E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004720
sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate
CID 67752974
3-(4-butoxy-3-methoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767416
(E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 67753243
ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 54497397
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)prop-2-enamide
CID 74514644
bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 67753060
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 43010695
3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 56990376
ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate
CID 19004746

Frequently Asked Questions

What is the IUPAC name of CID 67753006?
The IUPAC name of CID 67753006 (CID 67753006) is not available.
What is the SMILES notation for CID 67753006?
The canonical SMILES for CID 67753006 is COc1cc(C=CC(=O)NC2CCC(C)CC2)ccc1OCCCCCN(C)C.Cl.[Na].
What is the InChIKey of CID 67753006?
The InChIKey is YPOMNMYBUPZTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3.ClH.Na/c1-19-8-12-21(13-9-19)25-24(27)15-11-20-10-14-22(23(18-20)28-4)29-17-7-5-6-16-26(2)3;;/h10-11,14-15,18-19,21H,5-9,12-13,16-17H2,1-4H3,(H,25,27);1H;.
What are the key properties of CID 67753006?
CID 67753006 has a molecular weight of 462.03 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67753006 is sourced from PubChem (CID 67753006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).