4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride

C20H25ClN4O3 — CID 120920865

IUPAC4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)CCOCC1
InChIInChI=1S/C20H24N4O3.ClH/c21-14-20(10-12-27-13-11-20)18(25)22-16-6-8-17(9-7-16)24-19(26)23-15-4-2-1-3-5-15;/h1-9H,10-14,21H2,(H,22,25)(H2,23,24,26);1H
InChIKeyHBGDBTIHPFODHZ-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.45
Rot. Bonds5

About 4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120920865) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
PubChem CID120920865
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)CCOCC1
InChIInChI=1S/C20H24N4O3.ClH/c21-14-20(10-12-27-13-11-20)18(25)22-16-6-8-17(9-7-16)24-19(26)23-15-4-2-1-3-5-15;/h1-9H,10-14,21H2,(H,22,25)(H2,23,24,26);1H
InChIKeyHBGDBTIHPFODHZ-UHFFFAOYSA-N
XLogP3.45
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide
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4-(aminomethyl)-N-[4-(ethylcarbamoyl)phenyl]oxane-4-carboxamide;hydrochloride
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4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide
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4-(aminomethyl)-N-dibenzofuran-3-yloxane-4-carboxamide;hydrochloride
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4-(aminomethyl)-N-[4-(2-methoxyphenoxy)phenyl]oxane-4-carboxamide
CID 120920350
4-(aminomethyl)-N-thiophen-3-yloxane-4-carboxamide;hydrochloride
CID 120933240
4-(aminomethyl)-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]oxane-4-carboxamide
CID 120941701
4-(aminomethyl)-N-[3-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922415
4-(aminomethyl)-N-(4-cyclopentyloxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120923003
4-(aminomethyl)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]oxane-4-carboxamide
CID 120923508
4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide
CID 115439018

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride (CID 120920865) is 4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride is Cl.NCC1(C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is HBGDBTIHPFODHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.ClH/c21-14-20(10-12-27-13-11-20)18(25)22-16-6-8-17(9-7-16)24-19(26)23-15-4-2-1-3-5-15;/h1-9H,10-14,21H2,(H,22,25)(H2,23,24,26);1H.
What are the key properties of 4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 404.90 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120920865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).