1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea

C22H31N4O+ — CID 7496614

IUPAC1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1
InChIInChI=1S/C22H30N4O/c1-17-6-10-19(11-7-17)24-22(27)23-16-21(26-14-4-5-15-26)18-8-12-20(13-9-18)25(2)3/h6-13,21H,4-5,14-16H2,1-3H3,(H2,23,24,27)/p+1/t21-/m1/s1
InChIKeyVCWFTEVLBLKBPH-OAQYLSRUSA-O
MW367.52 g/mol
LogP2.60
Rot. Bonds6

About 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea

1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea (PubChem CID 7496614) has the molecular formula C22H31N4O+ and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea
PubChem CID7496614
Molecular FormulaC22H31N4O+
Molecular Weight367.52 g/mol
Exact Mass367.25
IUPAC Name1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1
InChIInChI=1S/C22H30N4O/c1-17-6-10-19(11-7-17)24-22(27)23-16-21(26-14-4-5-15-26)18-8-12-20(13-9-18)25(2)3/h6-13,21H,4-5,14-16H2,1-3H3,(H2,23,24,27)/p+1/t21-/m1/s1
InChIKeyVCWFTEVLBLKBPH-OAQYLSRUSA-O
XLogP2.60
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7644820
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
CID 7384644
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea
CID 7384638
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide
CID 7496544
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide
CID 7496443
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7192543
1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
CID 7384652
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]cyclopentanecarboxamide
CID 7496290
N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7639483
3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide
CID 7496527
2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 7639443

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea (CID 7496614) is 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1.
What is the InChIKey of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea?
The InChIKey is VCWFTEVLBLKBPH-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H30N4O/c1-17-6-10-19(11-7-17)24-22(27)23-16-21(26-14-4-5-15-26)18-8-12-20(13-9-18)25(2)3/h6-13,21H,4-5,14-16H2,1-3H3,(H2,23,24,27)/p+1/t21-/m1/s1.
What are the key properties of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea?
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea has a molecular weight of 367.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 7496614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).