(2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide

C19H29N3O2 — CID 94797180

IUPAC(2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc(NC(=O)[C@H](C)OCC2CC2)ccc1N1CCN(C)CC1
InChIInChI=1S/C19H29N3O2/c1-14-12-17(20-19(23)15(2)24-13-16-4-5-16)6-7-18(14)22-10-8-21(3)9-11-22/h6-7,12,15-16H,4-5,8-11,13H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeyFWEXKOOMDGMDAJ-HNNXBMFYSA-N
MW331.46 g/mol
LogP2.50
Rot. Bonds6

About (2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide

(2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 94797180) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID94797180
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc(NC(=O)[C@H](C)OCC2CC2)ccc1N1CCN(C)CC1
InChIInChI=1S/C19H29N3O2/c1-14-12-17(20-19(23)15(2)24-13-16-4-5-16)6-7-18(14)22-10-8-21(3)9-11-22/h6-7,12,15-16H,4-5,8-11,13H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeyFWEXKOOMDGMDAJ-HNNXBMFYSA-N
XLogP2.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 94797180) is (2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide is Cc1cc(NC(=O)[C@H](C)OCC2CC2)ccc1N1CCN(C)CC1.
What is the InChIKey of (2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is FWEXKOOMDGMDAJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14-12-17(20-19(23)15(2)24-13-16-4-5-16)6-7-18(14)22-10-8-21(3)9-11-22/h6-7,12,15-16H,4-5,8-11,13H2,1-3H3,(H,20,23)/t15-/m0/s1.
What are the key properties of (2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
(2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 331.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 94797180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).