1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea

C20H32N4O — CID 125439028

IUPAC1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea
SMILESCc1ccnc(C[C@H](C)N(C)C(=O)NC2(CN3CCCCC3)CC2)c1
InChIInChI=1S/C20H32N4O/c1-16-7-10-21-18(13-16)14-17(2)23(3)19(25)22-20(8-9-20)15-24-11-5-4-6-12-24/h7,10,13,17H,4-6,8-9,11-12,14-15H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyYSQJCMNNJBMJMH-KRWDZBQOSA-N
MW344.50 g/mol
LogP2.98
Rot. Bonds6

About 1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea

1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea (PubChem CID 125439028) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea
PubChem CID125439028
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea
SMILESCc1ccnc(C[C@H](C)N(C)C(=O)NC2(CN3CCCCC3)CC2)c1
InChIInChI=1S/C20H32N4O/c1-16-7-10-21-18(13-16)14-17(2)23(3)19(25)22-20(8-9-20)15-24-11-5-4-6-12-24/h7,10,13,17H,4-6,8-9,11-12,14-15H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyYSQJCMNNJBMJMH-KRWDZBQOSA-N
XLogP2.98
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea?
The IUPAC name of 1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea (CID 125439028) is 1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea.
What is the SMILES notation for 1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea?
The canonical SMILES for 1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea is Cc1ccnc(C[C@H](C)N(C)C(=O)NC2(CN3CCCCC3)CC2)c1.
What is the InChIKey of 1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea?
The InChIKey is YSQJCMNNJBMJMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N4O/c1-16-7-10-21-18(13-16)14-17(2)23(3)19(25)22-20(8-9-20)15-24-11-5-4-6-12-24/h7,10,13,17H,4-6,8-9,11-12,14-15H2,1-3H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea?
1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea has a molecular weight of 344.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-[1-(piperidin-1-ylmethyl)cyclopropyl]urea is sourced from PubChem (CID 125439028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).