N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride

C27H29ClN2O2 — CID 90214183

IUPACN-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride
SMILESCl.O=C(Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H28N2O2.ClH/c30-27(22-10-14-24(15-11-22)31-18-20-4-2-1-3-5-20)29-23-12-8-21(9-13-23)25-16-26(25)28-17-19-6-7-19;/h1-5,8-15,19,25-26,28H,6-7,16-18H2,(H,29,30);1H/t25-,26+;/m0./s1
InChIKeyUUJXVFQDVOXPFY-ZDGKEXRSSA-N
MW448.99 g/mol
LogP5.80
Rot. Bonds9

About N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride

N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride (PubChem CID 90214183) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride
PubChem CID90214183
Molecular FormulaC27H29ClN2O2
Molecular Weight448.99 g/mol
Exact Mass448.19
IUPAC NameN-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride
SMILESCl.O=C(Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H28N2O2.ClH/c30-27(22-10-14-24(15-11-22)31-18-20-4-2-1-3-5-20)29-23-12-8-21(9-13-23)25-16-26(25)28-17-19-6-7-19;/h1-5,8-15,19,25-26,28H,6-7,16-18H2,(H,29,30);1H/t25-,26+;/m0./s1
InChIKeyUUJXVFQDVOXPFY-ZDGKEXRSSA-N
XLogP5.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzamido-N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]benzamide
CID 86729911
N-[4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylbenzamide
CID 90213996
N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-methylbenzamide;hydrochloride
CID 90214407
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide
CID 90214109
4-tert-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]benzamide
CID 90214029
4-(2-chlorophenyl)-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]benzamide;hydrochloride
CID 90213944
2-(4-phenylmethoxyphenyl)-N-(piperidin-4-ylmethyl)cyclopropan-1-amine
CID 78097199
N-[4-[(1S,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclopropyl]phenyl]benzamide
CID 70810946
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-(dimethylamino)benzamide
CID 90214253
2-[[(1S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]acetamide
CID 70907298
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyridin-4-ylbenzamide
CID 90214031
N-[4-(2-methylpropoxy)phenyl]-4-phenylmethoxybenzamide
CID 4958406

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride?
The IUPAC name of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride (CID 90214183) is N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride.
What is the SMILES notation for N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride?
The canonical SMILES for N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride is Cl.O=C(Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride?
The InChIKey is UUJXVFQDVOXPFY-ZDGKEXRSSA-N. The full InChI is InChI=1S/C27H28N2O2.ClH/c30-27(22-10-14-24(15-11-22)31-18-20-4-2-1-3-5-20)29-23-12-8-21(9-13-23)25-16-26(25)28-17-19-6-7-19;/h1-5,8-15,19,25-26,28H,6-7,16-18H2,(H,29,30);1H/t25-,26+;/m0./s1.
What are the key properties of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride?
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride has a molecular weight of 448.99 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride is sourced from PubChem (CID 90214183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).