cyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine

C29H41N7O3S — CID 19371524

IUPACcyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine
SMILESCn1ccnc1NCCN1CCC(=C2c3ccccc3CCn3ccnc32)CC1.O=S(=O)(O)NC1CCCCC1
InChIInChI=1S/C23H28N6.C6H13NO3S/c1-27-15-9-25-23(27)26-10-16-28-12-6-19(7-13-28)21-20-5-3-2-4-18(20)8-14-29-17-11-24-22(21)29;8-11(9,10)7-6-4-2-1-3-5-6/h2-5,9,11,15,17H,6-8,10,12-14,16H2,1H3,(H,25,26);6-7H,1-5H2,(H,8,9,10)
InChIKeyNCEQDMYXMQJLGL-UHFFFAOYSA-N
MW567.76 g/mol
LogP3.89
Rot. Bonds6

About cyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine

cyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine (PubChem CID 19371524) has the molecular formula C29H41N7O3S and a molecular weight of 567.76 g/mol. Its IUPAC name is cyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine.

Molecular Properties

Compound Namecyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine
PubChem CID19371524
Molecular FormulaC29H41N7O3S
Molecular Weight567.76 g/mol
Exact Mass567.30
IUPAC Namecyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine
SMILESCn1ccnc1NCCN1CCC(=C2c3ccccc3CCn3ccnc32)CC1.O=S(=O)(O)NC1CCCCC1
InChIInChI=1S/C23H28N6.C6H13NO3S/c1-27-15-9-25-23(27)26-10-16-28-12-6-19(7-13-28)21-20-5-3-2-4-18(20)8-14-29-17-11-24-22(21)29;8-11(9,10)7-6-4-2-1-3-5-6/h2-5,9,11,15,17H,6-8,10,12-14,16H2,1H3,(H,25,26);6-7H,1-5H2,(H,8,9,10)
InChIKeyNCEQDMYXMQJLGL-UHFFFAOYSA-N
XLogP3.89
TPSA117.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.76
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine?
The IUPAC name of cyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine (CID 19371524) is cyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine.
What is the SMILES notation for cyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine?
The canonical SMILES for cyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine is Cn1ccnc1NCCN1CCC(=C2c3ccccc3CCn3ccnc32)CC1.O=S(=O)(O)NC1CCCCC1.
What is the InChIKey of cyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine?
The InChIKey is NCEQDMYXMQJLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6.C6H13NO3S/c1-27-15-9-25-23(27)26-10-16-28-12-6-19(7-13-28)21-20-5-3-2-4-18(20)8-14-29-17-11-24-22(21)29;8-11(9,10)7-6-4-2-1-3-5-6/h2-5,9,11,15,17H,6-8,10,12-14,16H2,1H3,(H,25,26);6-7H,1-5H2,(H,8,9,10).
What are the key properties of cyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine?
cyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine has a molecular weight of 567.76 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylsulfamic acid;N-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1-methylimidazol-2-amine is sourced from PubChem (CID 19371524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).