N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide

C24H31ClN2O4 — CID 51954145

IUPACN-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)NCc2ccc(C(=O)N[C@@H](C)CC)cc2)cc1OCC
InChIInChI=1S/C24H31ClN2O4/c1-5-12-31-22-20(25)13-19(14-21(22)30-7-3)23(28)26-15-17-8-10-18(11-9-17)24(29)27-16(4)6-2/h8-11,13-14,16H,5-7,12,15H2,1-4H3,(H,26,28)(H,27,29)/t16-/m0/s1
InChIKeyCAWHKHGPAGFXAG-INIZCTEOSA-N
MW446.98 g/mol
LogP4.99
Rot. Bonds11

About N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide

N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide (PubChem CID 51954145) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide
PubChem CID51954145
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC NameN-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)NCc2ccc(C(=O)N[C@@H](C)CC)cc2)cc1OCC
InChIInChI=1S/C24H31ClN2O4/c1-5-12-31-22-20(25)13-19(14-21(22)30-7-3)23(28)26-15-17-8-10-18(11-9-17)24(29)27-16(4)6-2/h8-11,13-14,16H,5-7,12,15H2,1-4H3,(H,26,28)(H,27,29)/t16-/m0/s1
InChIKeyCAWHKHGPAGFXAG-INIZCTEOSA-N
XLogP4.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-ethoxy-4-propoxybenzamide;hydrochloride
CID 120506829
3-chloro-5-ethoxy-N-[(2R)-2-(ethylamino)propyl]-4-propoxybenzamide
CID 120652489
N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide
CID 876684
N-(3-amino-2-methylpropyl)-3-chloro-5-ethoxy-4-propoxybenzamide
CID 119996833
3-chloro-5-ethoxy-N-[(2-methoxyphenyl)methyl]-4-propoxybenzamide
CID 9246200
4-[[(4-bromobenzoyl)amino]methyl]-N-butan-2-ylbenzamide
CID 4278402
3-chloro-N-[2,6-di(propan-2-yl)phenyl]-5-ethoxy-4-propoxybenzamide
CID 18224809
3-chloro-5-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-4-propoxybenzamide
CID 51305983
N-(2-amino-2-oxo-1-phenylethyl)-3-chloro-5-ethoxy-4-propoxybenzamide
CID 51308756
N-benzyl-3-ethoxy-5-iodo-4-propoxybenzamide
CID 3971537
3-chloro-5-ethoxy-N,N-di(propan-2-yl)-4-propoxybenzamide
CID 56530425
N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide
CID 97221494

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide?
The IUPAC name of N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide (CID 51954145) is N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide.
What is the SMILES notation for N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide?
The canonical SMILES for N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide is CCCOc1c(Cl)cc(C(=O)NCc2ccc(C(=O)N[C@@H](C)CC)cc2)cc1OCC.
What is the InChIKey of N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide?
The InChIKey is CAWHKHGPAGFXAG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-5-12-31-22-20(25)13-19(14-21(22)30-7-3)23(28)26-15-17-8-10-18(11-9-17)24(29)27-16(4)6-2/h8-11,13-14,16H,5-7,12,15H2,1-4H3,(H,26,28)(H,27,29)/t16-/m0/s1.
What are the key properties of N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide?
N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide has a molecular weight of 446.98 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide is sourced from PubChem (CID 51954145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).