1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea

C18H30N6O — CID 166766677

IUPAC1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea
SMILESCNN(CC1CCCN1C)C(=O)N(C)/C(N)=N/C(C)c1ccccc1
InChIInChI=1S/C18H30N6O/c1-14(15-9-6-5-7-10-15)21-17(19)23(4)18(25)24(20-2)13-16-11-8-12-22(16)3/h5-7,9-10,14,16,20H,8,11-13H2,1-4H3,(H2,19,21)
InChIKeyDSVRMYDKIRHQFU-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.64
Rot. Bonds5

About 1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea

1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea (PubChem CID 166766677) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea.

Molecular Properties

Compound Name1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea
PubChem CID166766677
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea
SMILESCNN(CC1CCCN1C)C(=O)N(C)/C(N)=N/C(C)c1ccccc1
InChIInChI=1S/C18H30N6O/c1-14(15-9-6-5-7-10-15)21-17(19)23(4)18(25)24(20-2)13-16-11-8-12-22(16)3/h5-7,9-10,14,16,20H,8,11-13H2,1-4H3,(H2,19,21)
InChIKeyDSVRMYDKIRHQFU-UHFFFAOYSA-N
XLogP1.64
TPSA77.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine
CID 79313149
3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea
CID 126432631
3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid
CID 79317422
1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropan-2-one
CID 79318976
3-benzyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]urea
CID 107653183
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[methyl-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]amino]acetamide
CID 98878574
1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylpropane-1,2-diamine
CID 79318693
(2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 62889117
N-methyl-N-[[(2S)-1-methylpiperidin-2-yl]methyl]aniline
CID 57253639
2-hydroxy-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 79312719
2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid
CID 77081369
1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propan-2-ylurea
CID 116656611

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea?
The IUPAC name of 1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea (CID 166766677) is 1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea.
What is the SMILES notation for 1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea?
The canonical SMILES for 1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea is CNN(CC1CCCN1C)C(=O)N(C)/C(N)=N/C(C)c1ccccc1.
What is the InChIKey of 1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea?
The InChIKey is DSVRMYDKIRHQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-14(15-9-6-5-7-10-15)21-17(19)23(4)18(25)24(20-2)13-16-11-8-12-22(16)3/h5-7,9-10,14,16,20H,8,11-13H2,1-4H3,(H2,19,21).
What are the key properties of 1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea?
1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea has a molecular weight of 346.48 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea is sourced from PubChem (CID 166766677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).