N-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride

C18H27ClN2OS2 — CID 119610012

IUPACN-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C18H26N2OS2.ClH/c19-12-15-4-1-2-5-16(15)20-17(21)13-6-8-14(9-7-13)18-22-10-3-11-23-18;/h6-9,15-16,18H,1-5,10-12,19H2,(H,20,21);1H
InChIKeyVLIVRVQQIGGNCH-UHFFFAOYSA-N
MW387.01 g/mol
LogP4.22
Rot. Bonds4

About N-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride (PubChem CID 119610012) has the molecular formula C18H27ClN2OS2 and a molecular weight of 387.01 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride
PubChem CID119610012
Molecular FormulaC18H27ClN2OS2
Molecular Weight387.01 g/mol
Exact Mass386.13
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C18H26N2OS2.ClH/c19-12-15-4-1-2-5-16(15)20-17(21)13-6-8-14(9-7-13)18-22-10-3-11-23-18;/h6-9,15-16,18H,1-5,10-12,19H2,(H,20,21);1H
InChIKeyVLIVRVQQIGGNCH-UHFFFAOYSA-N
XLogP4.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.01
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2R)-2-(aminomethyl)cyclopentyl]benzamide
CID 94903786
N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropanecarbonylamino)benzamide;hydrochloride
CID 119612158
N-[2-(aminomethyl)cyclohexyl]-4-(2-amino-2-oxoethoxy)benzamide;hydrochloride
CID 119609783
N-(2-aminoethyl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119382886
N-[2-(aminomethyl)cyclohexyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide;hydrochloride
CID 119610634
N-[2-(aminomethyl)cyclohexyl]-4-(difluoromethoxy)benzamide;hydrochloride
CID 119609331
N-[2-(aminomethyl)cyclopentyl]-4-propanoylbenzamide
CID 119603540
N-[2-(aminomethyl)cyclohexyl]-4-(trifluoromethylsulfanyl)benzamide
CID 119611041
N-[2-(aminomethyl)cyclopentyl]-4-benzamidobenzamide;hydrochloride
CID 119603744
4-(1,3-dithian-2-yl)-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120554586
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-iodobenzamide;hydrochloride
CID 119612060
N-[2-(aminomethyl)cyclohexyl]-4-butoxybenzamide
CID 119610066

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride (CID 119610012) is N-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride is Cl.NCC1CCCCC1NC(=O)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride?
The InChIKey is VLIVRVQQIGGNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS2.ClH/c19-12-15-4-1-2-5-16(15)20-17(21)13-6-8-14(9-7-13)18-22-10-3-11-23-18;/h6-9,15-16,18H,1-5,10-12,19H2,(H,20,21);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride has a molecular weight of 387.01 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-4-(1,3-dithian-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 119610012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).