N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride

C20H25ClN4O — CID 154753773

IUPACN-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride
SMILESCl.c1ccc2oc(CN(Cc3cncnc3)C3CCCNCC3)cc2c1
InChIInChI=1S/C20H24N4O.ClH/c1-2-6-20-17(4-1)10-19(25-20)14-24(13-16-11-22-15-23-12-16)18-5-3-8-21-9-7-18;/h1-2,4,6,10-12,15,18,21H,3,5,7-9,13-14H2;1H
InChIKeyCNMUPKMQAZGIAH-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.79
Rot. Bonds5

About N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride

N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride (PubChem CID 154753773) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride
PubChem CID154753773
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC NameN-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride
SMILESCl.c1ccc2oc(CN(Cc3cncnc3)C3CCCNCC3)cc2c1
InChIInChI=1S/C20H24N4O.ClH/c1-2-6-20-17(4-1)10-19(25-20)14-24(13-16-11-22-15-23-12-16)18-5-3-8-21-9-7-18;/h1-2,4,6,10-12,15,18,21H,3,5,7-9,13-14H2;1H
InChIKeyCNMUPKMQAZGIAH-UHFFFAOYSA-N
XLogP3.79
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzofuran-2-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
CID 50983077
(4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine
CID 129342761
N-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)azepan-4-amine
CID 143113276
5-[[1-benzofuran-2-ylmethyl(pyrrolidin-3-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 128997145
N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
CID 129004801
N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide
CID 129465935
N-(1-benzofuran-2-ylmethyl)-N-methyl-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119807305
N-[(4,5-dibromofuran-2-yl)methyl]-N-methylazepan-4-amine
CID 107172131
N-(1,3-oxazol-4-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 120844902
(4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129323625
N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride
CID 154753787
N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide
CID 165493942

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride (CID 154753773) is N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride is Cl.c1ccc2oc(CN(Cc3cncnc3)C3CCCNCC3)cc2c1.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride?
The InChIKey is CNMUPKMQAZGIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.ClH/c1-2-6-20-17(4-1)10-19(25-20)14-24(13-16-11-22-15-23-12-16)18-5-3-8-21-9-7-18;/h1-2,4,6,10-12,15,18,21H,3,5,7-9,13-14H2;1H.
What are the key properties of N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride?
N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride has a molecular weight of 372.90 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride is sourced from PubChem (CID 154753773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).